Search results for: Fermi level

Authors: Mykhailo Moskalets, Pablo Burset, Benjamin Roussel, Christian Flindt

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The single-particle injection from the Andreev level and how such injection is simulated using a voltage pulse are discussed. Recently, high-speed quantum-coherent electron sources injecting one- to few-particle excitations into the Fermi sea have been experimentally realized. The main obstacle to using these excitations as flying qubits for quantum-information processing purposes is decoherence due to the long-range Coulomb interaction. An obvious way to get around this difficulty is to employ electrically neutral excitations. Here it is discussed how such excitations can be generated on-demand using the same injection principles as in existing electron sources. Namely, with the help of a voltage pulse of a certain shape applied to the Fermi sea or using a driven quantum dot with superconducting correlations. The advantage of the latter approach is the possibility of varying the electron-hole content in the excitation and the possibility of creating a charge-neutral but spin-dipole excitation.

Keywords: Andreev level, on-demand, single-electron, spin-dipole

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Authors: David Ompong, Jai Singh

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A better understanding of the open-circuit voltage (Voc) related losses in organic solar cells (OSCs) is desirable in order to assess the photovoltaic performance of these devices. We have derived Voc as a function of charge carrier mobilities (μe and μh) for organic and hybrid solar cells by optimizing the drift-diffusion current density. The optimum Voc thus obtained depends on the energy difference between the highest occupied molecular orbital (HOMO) level and the quasi-Fermi level of holes of the donor material. We have found that the Voc depends on the ratio of the electron (μe) and hole (μh) mobilities and when μh > μe the Voc increases. The most important loss term in the Voc arises from the energetics of the donor and acceptor materials, which will be discussed in detail in this paper.

Keywords: charge carrier mobility, open-circuit voltage, organic solar cells, quasi-fermi levels

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Authors: D. K. Maurya, S. M. Saini

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We investigate theoretically the electronic and optical properties of YNi₄Si-type HoNi₄Si compound from first principle calculations. Calculations are performed using full-potential augmented plane wave (FPLAPW) method in the frame work of density functional theory (DFT). The Coulomb corrected local-spin density approximation (LSDA+U) in the self-interaction correction (SIC) has been used for exchange-correlation potential. Analysis of the calculated band structure of HoNi₄Si compound demonstrates their metallic character. We found Ni-3d states mainly contribute to density of states from -5.0 eV to the Fermi level while the Ho-f states peak stands tall in comparison to the small contributions made by the Ni-d and Ho-d states above Fermi level, which is consistent with experiment, in HoNi4Si compound. Our calculated optical conductivity compares well with the experimental data and the results are analyzed in the light of band to band transitions.

Keywords: electronic properties, density of states, optical properties, LSDA+U approximation, YNi₄Si-type HoNi4Si compound

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Authors: Dinesh Kumar Maurya, Sapan Mohan Saini

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A theoretical formalism to calculate the structural, electronic and optical properties of orthorhombic crystals from first principle calculations is described. This is applied first time to new YNi4Si-type DyNi4Si compound. Calculations are performed using full-potential augmented plane wave (FPLAPW) method in the framework of density functional theory (DFT). The Coulomb corrected local-spin density approximation (LSDA+U) in the self-interaction correction (SIC) has been used for exchange-correlation potential. Our optimized results of lattice parameters show good agreement to the previously reported experimental study. Analysis of the calculated band structure of DyNi4Si compound demonstrates their metallic character. We found Ni-3d states mainly contribute to density of states from -5.0 eV to the Fermi level while the Dy-f states peak stands tall in comparison to the small contributions made by the Ni-d and R-d states above Fermi level, which is consistent with experiment, in DNi4Si compound. Our calculated optical conductivity compares well with the experimental data and the results are analyzed in the light of band-to-band transitions. We also report the frequency-dependent refractive index n(ω) and the extinction coefficient k(ω) of the compound.

Keywords: band structure, density of states, optical properties, LSDA+U approximation, YNi4Si- type DyNi4Si compound

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Authors: Tokuei Sako

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The ground and low-lying singly-excited states of He and He-like atomic ions have been studied by the Full Configuration Interaction (FCI) method focusing on the angular correlation between two electrons in the studied systems. The two-electron angle density distribution obtained by integrating the square-modulus of the FCI wave function over the coordinates other than the interelectronic angle shows a distinct trend between the singlet-triplet pair of states for different values of the nuclear charge Zn. Further, both of these singlet and triplet distributions tend to show an increasingly stronger dependence on the interelectronic angle as Zn increases, in contrast to the well-known fact that the correlation energy approaches towards zero for increasing Zn. This controversial observation has been rationalized on the basis of the recently introduced concept of so-called conjugate Fermi holes.

Keywords: He-like systems, angular correlation, configuration interaction wave function, conjugate Fermi hole

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Authors: Maxim A. Kadatskiy, Konstantin V. Khishchenko

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Iron alloys are widespread components in various types of structural materials which are exposed to intensive thermal and mechanical loads. Various quantum-statistical cell models with the approximation of self-consistent field can be used for the prediction of the behavior of these materials under extreme conditions. The application of these models is even more valid, the higher the temperature and the density of matter. Results of Hugoniot calculation for iron alloys in the framework of three quantum-statistical (the Thomas–Fermi, the Thomas–Fermi with quantum and exchange corrections and the Hartree–Fock–Slater) models are presented. Results of quantum-statistical calculations are compared with results from other reliable models and available experimental data. It is revealed a good agreement between results of calculation and experimental data for terra pascal pressures. Advantages and disadvantages of this approach are shown.

Keywords: alloy, Hugoniot, iron, terapascal pressure

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Authors: Olukunle C. Olawole, Dilip Kumar De

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We have modified Richardson-Dushman equation considering thermal expansion of lattice and change of chemical potential with temperature in material. The corresponding modified Richardson-Dushman (MRDE) equation fits quite well the experimental data of thermoelectronic current density (J) vs T from carbon nanotubes. It provides a unique technique for accurate determination of W0 Fermi energy, EF0 at 0 K and linear thermal expansion coefficient of carbon nano-tube in good agreement with experiment. From the value of EF0 we obtain the charge carrier density in excellent agreement with experiment. We describe application of the equations for the evaluation of performance of concentrated solar thermionic energy converter (STEC) with emitter made of carbon nanotube for future applications.

Keywords: carbon nanotube, modified Richardson-Dushman equation, fermi energy at 0 K, charge carrier density

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Authors: M. Asato, C. Liu, N. Fujima, T. Hoshino, Y. Chen, T. Mohri

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We study the temperature dependence of the interaction energies (IEs) of X (=Ru, Rh) impurities in Pd, due to the Fermi-Dirac (FD) distribution and the thermal vibration effect by the Debye-Grüneisen model. The n-body (n=2~4) IEs among X impurities in Pd, being used to calculate the internal energies in the free energies of the Pd-rich PdX alloys, are determined uniquely and successively from the lower-order to higher-order, by the full-potential Korringa-Kohn-Rostoker Green’s function method (FPKKR), combined with the generalized gradient approximation in the density functional theory. We found that the temperature dependence of IEs due to the FD distribution, being usually neglected, is very important to reproduce the X-concentration dependence of the observed solvus temperatures of the Pd-rich PdX (X=Ru, Rh) alloys.

Keywords: full-potential KKR-green’s function method, Fermi-Dirac distribution, GGA, phase diagram of Pd-rich PdX (X=Ru, Rh) alloys, thermal vibration effect

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Authors: Xiaoyong He

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The manipulation of THz waves is still a challenging task due to lack of natural materials interacted with it strongly. Designed by tailoring the characters of unit cells (meta-molecules), the advance of metamaterials (MMs) may solve this problem. However, because of Ohmic and radiation losses, the performance of MMs devices is subjected to the dissipation and low quality factor (Q-factor). This dilemma may be circumvented by Fano resonance, which arises from the destructive interference between a bright continuum mode and dark discrete mode (or a narrow resonance). Different from symmetric Lorentz spectral curve, Fano resonance indicates a distinct asymmetric line-shape, ultrahigh quality factor, steep variations in spectrum curves. Fano resonance is usually realized through symmetry breaking. However, if concentric double rings (DR) are placed closely to each other, the near-field coupling between them gives rise to two hybridized modes (bright and narrowband dark modes) because of the local asymmetry, resulting into the characteristic Fano line shape. Furthermore, from the practical viewpoint, it is highly desirable requirement that to achieve the modulation of Fano spectral curves conveniently, which is an important and interesting research topics. For current Fano systems, the tunable spectral curves can be realized by adjusting the geometrical structural parameters or magnetic fields biased the ferrite-based structure. But due to limited dispersion properties of active materials, it is still a tough work to tailor Fano resonance conveniently with the fixed structural parameters. With the favorable properties of extreme confinement and high tunability, graphene is a strong candidate to achieve this goal. The DR-structure possesses the excitation of so-called “trapped modes,” with the merits of simple structure and high quality of resonances in thin structures. By depositing graphene circular DR on the SiO2/Si/ polymer substrate, the tunable Fano resonance has been theoretically investigated in the terahertz regime, including the effects of graphene Fermi level, structural parameters and operation frequency. The results manifest that the obvious Fano peak can be efficiently modulated because of the strong coupling between incident waves and graphene ribbons. As Fermi level increases, the peak amplitude of Fano curve increases, and the resonant peak position shifts to high frequency. The amplitude modulation depth of Fano curves is about 30% if Fermi level changes in the scope of 0.1-1.0 eV. The optimum gap distance between DR is about 8-12 μm, where the value of figure of merit shows a peak. As the graphene ribbon width increases, the Fano spectral curves become broad, and the resonant peak denotes blue shift. The results are very helpful to develop novel graphene plasmonic devices, e.g. sensors and modulators.

Keywords: graphene, metamaterials, terahertz, tunable

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Authors: Jyoti Yadav, Rini Singh, Anoop M.D, Nisha Yadav, N. Srinivasa Rao, Fouran Singh, Takayuki Ichikawa, Ankur Jain, Kamlendra Awasthi, Manoj Kumar

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Nanocrystalline films exhibit defects and strain induced by its grain boundaries. Defects and strain affect the physical as well as topological insulating properties of the Bi2Te3 thin films by changing their electronic structure. In the present studies, the effect of Ni7+ ion irradiation on the physical and electrical properties of Bi2Te3 thin films was studied. The films were irradiated at five different fluences (5x1011, 1x1012, 3x1012, 5x1012, 1x1013 ions/cm2). Thin films synthesized using the e-beam technique possess a rhombohedral crystal structure with the R-3m space group. The average crystallite size, as determined by x-ray diffraction (XRD) peak broadening, was found to be 18.5 ± 5 (nm). It was also observed that irradiation increases the induced strain. Raman Spectra of the films demonstrate the splitting of A_1u^1 modes originating from the vibrations along the c-axis. This is by the variation in the lattice parameter ‘c,’ as observed through XRD. The atomic force microscopy study indicates the decrease in surface roughness up to the fluence of 3x1012 ions/cm2 and further increasing the fluence increases the roughness. The decrease in roughness may be due to the growth of smaller nano-crystallites on the surface of thin films due to irradiation-induced annealing. X-ray photoelectron spectroscopy studies reveal the composition to be in close agreement to the nominal values i.e. Bi2Te3. The resistivity v/s temperature measurements revealed an increase in resistivity up to the fluence 3x1012 ions/cm2 and a decrease on further increasing the fluence. The variation in electrical resistivity is corroborated with the change in the carrier concentration as studied through low-temperature Hall measurements. A crossover from the n-type to p-type carriers was achieved in the irradiated films. Interestingly, tuning of the Fermi level by compensating the bulk carriers using ion-irradiation could be achieved.

Keywords: Annealing, Irradiation, Fermi level, Tuning

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Authors: S. Chaudhuri, P. A. Bhobe

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Fe₂TiSn is a non-magnetic full Heusler alloy with a small gap (~ 0.07 eV) at the Fermi level. The electronic structure is highly symmetric in both the spin bands and a small percentage of substitution of holes or electrons can push the system towards spin polarization. A stable 100% spin polarization or half-metallicity is very desirable in the field of spintronics, making Fe₂TiSn a highly attractive material. However, this composition suffers from an inherent anti-site disorder between Fe and Ti sites. This paper reports on the method adopted to control the anti-site disorder and the realization of the half-metallic ground state in Fe₂TiSn, achieved by chemical substitution. Here, Sb was substituted at Sn site to obtain Fe₂TiSn₁₋ₓSbₓ compositions with x = 0, 0.1, 0.25, 0.5 and 0.6. All prepared compositions with x ≤ 0.6 exhibit long-range L2₁ ordering and a decrease in Fe – Ti anti-site disorder. The transport and magnetic properties of Fe₂TiSn₁₋ₓSbₓ compositions were investigated as a function of temperature in the range, 5 K to 400 K. Electrical resistivity, magnetization, and Hall voltage measurements were carried out. All the experimental results indicate the presence of the half-metallic ground state in x ≥ 0.25 compositions. However, the value of saturation magnetization is small, indicating the presence of compensated magnetic moments. The observed magnetic moments' values are in close agreement with the Slater–Pauling rule in half-metallic systems. Magnetic interactions in Fe₂TiSn₁₋ₓSbₓ are understood from the local crystal structural perspective using extended X-ray absorption fine structure (EXAFS) spectroscopy. The changes in bond distances extracted from EXAFS analysis can be correlated with the hybridization between constituent atoms and hence the RKKY type magnetic interactions that govern the magnetic ground state of these alloys. To complement the experimental findings, first principle electronic structure calculations were also undertaken. The spin-polarized DOS complies with the experimental results for Fe₂TiSn₁₋ₓSbₓ. Substitution of Sb (an electron excess element) at Sn–site shifts the majority spin band to the lower energy side of Fermi level, thus making the system 100% spin polarized and inducing long-range magnetic order in an otherwise non-magnetic Fe₂TiSn. The present study concludes that a stable half-metallic system can be realized in Fe₂TiSn with ≥ 50% Sb – substitution at Sn – site.

Keywords: antisite disorder, EXAFS, Full Heusler alloy, half metallic ferrimagnetism, RKKY interactions

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Authors: M. Fakhim Lamrani, M. Ouchri, M. Belaiche, El Kenz, M. Loulidi, A. Benyoussef

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Electronic and magnetic calculations based on density functional theory within the generalized gradient approximation for II-VI compound semiconductor TiO2 doped with single impurity Os and Mo; these compounds are a half metallic ferromagnet in their ground state with a total magnetic moment of 2 μB for both systems. Then, TiO2 doped with double impurities Os and Mo have been performed. As result, Ti1-2xOsxMoxO2 with x=0.065 is half-metallic antiferromagnets with 100% spin polarization of the conduction electrons crossing the Fermi level, without showing a net magnetization. Moreover, Ti14OsMoO32 compound is stable energetically than Ti1-xMoxO2 and Ti1-xOsxO2. The antiferromagnetic interaction in Ti1-2xOsxMoxO2 system is attributed to the double exchange mechanism, and the latter could also be the origin of their half metallic.

Keywords: diluted magnetic semiconductor, half-metallic antiferromagnetic, augmented spherical wave method

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Authors: Rajendra Kumar

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We study the Electronic spectral density of a double coupled quantum dots sandwich between superconducting leads, where one of the superconducting leads (QD1) are connected with left superconductor lead and (QD1) also connected right superconductor lead. (QD1) and (QD2) are coupling to each other. The electronic spectral density through a quantum dots between superconducting leads having s-wave symmetry of the superconducting order parameter. Such junction is called superconducting –quantum dot (S-QD-S) junction. For this purpose, we have considered a renormalized Anderson model that includes the double coupled of the superconducting leads with the quantum dots level and an attractive BCS-type effective interaction in superconducting leads. We employed the Green’s function technique to obtain superconducting order parameter with the BCS framework and Ambegaoker-Baratoff formalism to analyze the electronic spectral density through such (S-QD-S) junction. It has been pointed out that electronic spectral density through such a junction is dominated by the attractive the paring interaction in the leads, energy of the level on the dot with respect to Fermi energy and also on the coupling parameter of the two in an essential way. On the basis of numerical analysis we have compared the theoretical results of electronic spectral density with the recent transport existing theoretical analysis. QDs is the charging energy that may give rise to effects based on the interplay of Coulomb repulsion and superconducting correlations. It is, therefore, an interesting question to ask how the discrete level spectrum and the charging energy affect the DC and AC Josephson transport between two superconductors coupled via a QD. In the absence of a bias voltage, a finite DC current can be sustained in such an S-QD-S by the DC Josephson effect.

Keywords: quantum dots, S-QD-S junction, BCS superconductors, Anderson model

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Authors: Mariyappan Shanmugam, Bin Yu

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Schottky-barrier solar cells are demonstrated employing 2D-layered MoS2 and WS2 semiconductor nanofilms as photo-active material candidates synthesized by chemical vapor deposition method. Large area MoS2 and WS2 nanofilms are stacked by layer transfer process to achieve thicker photo-active material studied by atomic force microscopy showing a thickness in the range of ~200 nm. Two major vibrational active modes associated with 2D-layered MoS2 and WS2 are studied by Raman spectroscopic technique to estimate the quality of the nanofilms. Schottky-barrier solar cells employed MoS2 and WS2 active materials exhibited photoconversion efficiency of 1.8 % and 1.7 % respectively. Fermi-level pinning at metal/semiconductor interface, electronic transport and possible recombination mechanisms are studied in the Schottky-barrier solar cells.

Keywords: two-dimensional nanosheet, graphene, hexagonal boron nitride, solar cell, Schottky barrier

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Authors: Sapan Mohan Saini

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In this work, we report the calculations on the electronic and optical properties of YNi₄Si-type GdNi₅ compound. Calculations are performed using the full-potential augmented plane wave (FPLAPW) method in the framework of density functional theory (DFT). The Coulomb corrected local-spin density approximation (LSDA+U) in the self-interaction correction (SIC) has been used for exchange-correlation potential. Spin polarised calculations of band structure show that several bands cross the Fermi level (EF) reflect the metallic character. Analysis of density of states (DOS) demonstrates that spin up Gd-f states lie around 7.5 eV below EF and spin down Gd-f lie around 4.5 eV above EF. We found Ni-3d states mainly contribute to DOS from -5.0 eV to the EF. Our calculated results of optical conductivity agree well with the experimental data.

Keywords: electronic structure, optical properties, FPLAPW method, YNi₄Si-type GdNi₅

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Authors: Douglas Yeboah, Monishka Narayan, Jai Singh

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One of the key parameters in determining the power conversion efficiency (PCE) of organic solar cells (OSCs) is the open-circuit voltage, however, it is still not well understood. In order to examine the performance of OSCs, it is necessary to understand the losses associated with the open-circuit voltage and how best it can be improved. Here, an analytical expression for the open-circuit voltage of bulk heterojunction (BHJ) OSCs is derived from the charge carrier densities without considering the drift-diffusion current. The open-circuit voltage thus obtained is dependent on the donor-acceptor band gap, the energy difference between the highest occupied molecular orbital (HOMO) and the hole quasi-Fermi level of the donor material, temperature, the carrier density (electrons), the generation rate of free charge carriers and the bimolecular recombination coefficient. It is found that open-circuit voltage increases when the carrier density increases and when the temperature decreases. The calculated results are discussed in view of experimental results and agree with them reasonably well. Overall, this work proposes an alternative pathway for improving the open-circuit voltage in BHJ OSCs.

Keywords: charge carrier density, open-circuit voltage, organic solar cells, temperature

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Authors: Nikolaos Petropoulos, Elena Blokhina, Andrii Sokolov, Andrii Semenov, Panagiotis Giounanlis, Xutong Wu, Dmytro Mishagli, Eugene Koskin, Robert Bogdan Staszewski, Dirk Leipold

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We investigate entanglement and quantum information scrambling (QIS) by the example of a many-body Extended and spinless effective Fermi-Hubbard Model (EFHM and e-FHM, respectively) that describes a special type of quantum dot array provided by Equal1 labs silicon-based quantum computer. The concept of QIS is used in the framework of quantum information processing by quantum circuits and quantum channels. In general, QIS is manifest as the de-localization of quantum information over the entire quantum system; more compactly, information about the input cannot be obtained by local measurements of the output of the quantum system. In our work, we will first make an introduction to the concept of quantum information scrambling and its connection with the 4-point out-of-time-order (OTO) correlators. In order to have a quantitative measure of QIS we use the tripartite mutual information, in similar lines to previous works, that measures the mutual information between 4 different spacetime partitions of the system and study the Transverse Field Ising (TFI) model; this is used to quantify the dynamical spreading of quantum entanglement and information in the system. Then, we investigate scrambling in the quantum many-body Extended Hubbard Model with external magnetic field Bz and spin-spin coupling J for both uniform and thermal quantum channel inputs and show that it scrambles for specific external tuning parameters (e.g., tunneling amplitudes, on-site potentials, magnetic field). In addition, we compare different Hilbert space sizes (different number of qubits) and show the qualitative and quantitative differences in quantum scrambling as we increase the number of quantum degrees of freedom in the system. Moreover, we find a "scrambling phase transition" for a threshold temperature in the thermal case, that is, the temperature of the model that the channel starts to scramble quantum information. Finally, we make comparisons to the TFI model and highlight the key physical differences between the two systems and mention some future directions of research.

Keywords: condensed matter physics, quantum computing, quantum information theory, quantum physics

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Authors: Juan Xia, Jiaxu Yan, Ze Xiang Shen

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The tuneable interlayer interactions in two-dimensional (2D) transition metal dichlcogenides (TMDs) offer an exciting platform for exploring new physics and applications by material variety, thickness, stacking sequence, electromagnetic filed, and stress/strain. Compared with the five methods mentioned above, high pressure is a clean and powerful tool to induce dramatic changes in lattice parameters and physical properties for 2D TMD materials. For instance, high pressure can strengthen the van der Waals interactions along c-axis and shorten the covalent bonds in atomic plane, leading to the typical first-order structural transition (2Hc to 2Ha for MoS2), or metallization. In particular, in the case of WTe₂, its unique symmetry endows the significant anisotropy and the corresponding unexpected properties including the giant magnetoresistance, pressure-induced superconductivity and Weyl semimetal states. Upon increasing pressure, the Raman peaks for WTe₂ at ~120 cm⁻¹, are gradually red-shifted and totally suppressed above 10 GPa, attributed to the possible structural instability of orthorhombic Td phase under high pressure and phase transition to a new monoclinic T' phase with inversion symmetry. Distinct electronic structures near Fermi level between the Td and T' phases may pave a feasible way to achieve the Weyl state tuning in one material without doping.

Keywords: 2D TMDs, electronic property, high pressure, first-principles calculations

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Authors: A. Abada, S. Hiadsi, T. Ouahrani, B. Amrani, K. Amara

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Using the first-principles full-potential linearized augmented plane wave plus local orbital (FP-LAPW+lo) method based on density functional theory (DFT), we have investigated the electronic structure and magnetism of some Co2- based full Heusler alloys, namely Co2ZrGe and Co2NbB. The calculations show that these compounds are to be half-metallic ferromagnets (HMFs) with a total magnetic moment of 2.000 µB per formula unit, well consistent with the Slater-Pauling rule. Our calculations show indirect band gaps of 0.58 eV and 0.47 eV in the minority spin channel of density of states (DOS) for Co2ZrGe and Co2NbB, respectively. Analysis of the DOS and magnetic moments indicates that their magnetism is mainly related to the d-d hybridization between the Co and Zr (or Nb) atoms. The half metallicity is found to be robust against volume changes and the two alloys kept a 100% of spin polarization at the Fermi level. In addition, an atom inside molecule AIM formalism and an electron localization function ELF were also adopted to study the bonding properties of these compounds, building a bridge between their electronic and bonding behavior. As they have a good crystallographic compatibility with the lattice of semiconductors used industrially and negative calculated cohesive energies with considerable absolute values these two alloys could be promising magnetic materials in the spintronics field.

Keywords: half-metallic ferromagnets, full Heusler alloys, magnetic properties, electronic properties

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Authors: A. Shahsavar, Z. Jakub

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Due to the outstanding properties of the 2D metal-organic frameworks (MOF), intensive computational and experimental studies have been done. However, the lack of fundamental studies of MOFs on the graphene backbone is observed. This work studies Fe and Ni as metal and tetracyanoquinodimethane (TCNQ) with a high electron affinity as an organic linker functionalized on graphene. Here we present DFT calculations results to unveil the electronic and magnetic properties of iron and nickel-TCNQ physisorbed on graphene. Adsorption and Fermi energies, structural, and magnetic properties will be reported. Our experimental observations prove Fe- and NiTCNQ@Gr/Ir(111) are thermally highly stable up to 500 and 250°C, respectively, making them promising materials for single-atom catalysts or high-density storage media.

Keywords: DFT, graphene, MTCNQ, self-assembly

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Authors: Aicha Bouhlala, Sabah Chettibi

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A systematic investigation on structural, electronic, and magnetic properties of Ce₀.₇₅A₀.₂₅O₂ (A = W, Mo) is performed using first-principles calculations within the framework Full-Potential Linear Augmented Plane Wave (FP-LAPW) method based on the Density Functional Theory (DFT). The exchange-correlation potential has been treated using the generalized gradient approximation (WC-GGA) developed by Wu-Cohen. The host compound CeO2 was doped with transition metal atoms W and Mo in the doping concentration of 25% to replace the Ce atom. In structural properties, the equilibrium lattice constant is observed for the W-doped CeO₂ compound which exists within the value of 5.314 A° and the value of 5.317 A° for Mo-doped CeO2. The present results show that Ce₀.₇₅A₀.₂₅O₂ (A=W, Mo) systems exhibit semiconducting behavior in both spin channels. Although undoped CeO₂ is a non-magnetic semiconductor. The band structure of these doped compounds was plotted and they exhibit direct band gap at the Fermi level (EF) in the majority and minority spin channels. In the magnetic properties, the doped atoms W and Mo play a vital role in increasing the magnetic moments of the supercell and the values of the total magnetic moment are found to be 1.998 μB for Ce₀.₇₅W₀.₂₅O₂ and to be 2.002 μB for Ce₀.₇₅Mo₀.₂₅O₂ compounds. Calculated results indicate that the magneto-electronic properties of the Ce₁₋ₓAₓO₂(A= W, Mo) oxides supply a new way to the experimentalist for the potential applications in spintronics devices.

Keywords: FP-LAPW, DFT, CeO₂, properties

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Authors: Ahmed Abada, Kadda Amara, Said Hiadsi, Bouhalouane Amrani

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Half-metallic properties of new predicted Mn2-based full Heusler alloys Mn2ZrSi and Mn2ZrGe have been studied by first-principles full-potential linearized augmented plane wave plus local orbital (FP-LAPW+lo) method based on density functional theory (DFT). Our investigation is focused on the structural, elastic, electronic and magnetic properties of these compounds. The AlCu2Mn-type structure is found to be energetically more favorable than the CuHg2Ti-type structure for both compounds and are half-metallic ferrimagnets (HMFIs) with total magnetic moments of 2.000 µB per formula unit, well consistent with Slater-Pauling rule (Mtot = ( 24 – Ztot ) µB). Calculations show that both the alloys have an indirect band gaps, in the majority-spin channel, with values of 0.505 eV and 0.278 eV for Mn2ZrSi and Mn2ZrGe, respectively. It was found that Mn2ZrSi and Mn2ZrGe preserved their half-metallicity for lattice constants range of 5.85–6.38 Å and 6.05–6.38 Å, respectively, and kept a 100% of spin polarization at the Fermi level. Moreover, the calculated formation energies and elastic constants confirm that these compounds are stable chemically and mechanically, and the good crystallographic compatibility with the lattice of semiconductors used industrially makes them promising magnetic materials in spintronic applications.

Keywords: first-principles calculations, full Heusler structure, half-metallic ferrimagnets, elastic properties

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Authors: Andrea Leon, J. M. Florez, P. Vargas

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The effect of hydrogen adsorption on the magnetic properties of fcc Ni has been calculated using the linear-muffin-tin-orbital formalism and using the local-density approximation for the exchange y correlation. The calculations for the ground state show that the sequential addition of hydrogen atoms is found to monotonically reduce the total magnetic moment of the Ni fcc structure, as a result of changes in the exchange-splitting parameter and in the Fermi energy. In order to physically explain the effect of magnetization reduction as the Hydrogen concentration increases, we propose a Stoner impurity model to describe the influence of H impurity on the magnetic properties of Nickel.

Keywords: electronic structure, magnetic properties, Nickel hydride, stoner model

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Authors: M. H. Aldahrob, A. Kokce, S. Altindal, H. E. Lapa

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In order to obtain the detailed information about the effect of (Zn-doped PVA) interfacial layer, surface states (Nss) and series resistance (Rs) on electrical characteristics, both Au/n- type 4H-SiC (MS) with and without (Zn doped PVA) interfacial layer were fabricated to compare. The main electrical parameters of them were investigated using forward and reverse bias current-voltage (I-V), capacitance-voltage (C-V) and conductance –voltage (G/W –V) measurements were performed at room temperature. Experimental results show that the value of ideality factor (n), zero –bias barrier height (ΦBo), Rs, rectifier rate (RR=IF/IR) and the density of Nss are strong functions interfacial layer and applied bias voltage. The energy distribution profile of Nss was obtained from forward bias I-V data by taking into account voltage dependent effective BH (ΦBo) and ideality factor (n(V)). Voltage dependent profile of Rs was also obtained both by using Ohm’s law and Nicollian and Brew methods. The other main diode parameters such as the concentration of doping donor atom (ND), Fermi energy level (EF).BH (ΦBo), depletion layer with (WD) were obtained by using the intercept and slope of the reverse bias C-2 vs V plots. It was found that (Zn-doped PVA) interfacial layer lead to a quite decrease in the values Nss, Rs and leakage current and increase in shunt resistance (Rsh) and RR. Therefore, we can say that the use of thin (Zn-doped PVA) interfacial layer can quite improved the performance of MS structure.

Keywords: interfacial polymer layer, thickness dependence, electric and dielectric properties, series resistance, interface state

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Authors: Vladimir Mantsevich, Natalya Maslova, Petr Arseyev

Abstract:

We investigated the tunneling current peculiarities in the system of two coupled by means of the external field quantum dots (QDs) weakly connected to the electrodes in the presence of Coulomb correlations between localized electrons by means of Heisenberg equations for pseudo operators with constraint. Special role of multi-electronic states was demonstrated. Various single-electron levels location relative to the sample Fermi level and to the applied bias value in symmetric tunneling contact were investigated. Rabi frequency tuning results in the single-electron energy levels spacing. We revealed the appearance of negative tunneling conductivity and demonstrated multiple switching "on" and "off" of the tunneling current depending on the Coulomb correlations value, Rabi frequency amplitude and energy levels spacing. We proved that Coulomb correlations strongly influence the system behavior. We demonstrated the presence of multi-stability in the coupled QDs with Coulomb correlations when single value of the tunneling current amplitude corresponds to the two values of Rabi frequency in the case when both single-electron energy levels are located slightly above eV and are close to each other. This effect disappears when the single-electron energy levels spacing increases.

Keywords: Coulomb correlations, negative tunneling conductivity, quantum dots, rabi frequency

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Authors: Bayoumy Mohamed, Khaled Alam El-Din

Abstract:

In the present study, 24 years of gridded sea level anomalies (SLA) from satellite altimetry and sea surface temperature (SST) from advanced very-high-resolution radiometer (AVHRR) daily data (1993-2016) are used. These data have been used to investigate the sea level rising and warming rates of SST, and their spatial distribution in the Mediterranean Sea. The results revealed that there is a significant sea level rise in the Mediterranean Sea of 2.86 ± 0.45 mm/year together with a significant warming of 0.037 ± 0.007 °C/year. The high spatial correlation between sea level and SST variations suggests that at least part of the sea level change reported during the period of study was due to heating of surface layers. This indicated that the steric effect had a significant influence on sea level change in the Mediterranean Sea.

Keywords: altimetry, AVHRR, Mediterranean Sea, sea level and SST changes, trend analysis

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Authors: G. Battistoni, F. Collamati, E. De Lucia, R. Faccini, C. Mancini-Terracciano, M. Marafini, I. Mattei, S. Muraro, V. Patera, A. Sarti, A. Sciubba, E. Solfaroli Camillocci, M. Toppi, G. Traini, S. M. Valle, C. Voena

Abstract:

Accelerated charged particles, mainly protons and carbon ions, are presently used in Particle Therapy (PT) to treat solid tumors. The precision of PT exploiting the charged particle high localized dose deposition in tissues and biological effectiveness in killing cancer cells demands for an online dose monitoring technique, crucial to improve the quality assurance of treatments: possible patient mis-positionings and biological changes with respect to the CT scan could negatively affect the therapy outcome. In PT the beam range confined in the irradiated target can be monitored thanks to the secondary radiation produced by the interaction of the projectiles with the patient tissue. The Dose Profiler (DP) is a novel device designed to track charged secondary particles and reconstruct their longitudinal emission distribution, correlated to the Bragg peak position. The feasibility of this approach has been demonstrated by dedicated experimental measurements. The DP has been developed in the framework of the INSIDE project, MIUR, INFN and Centro Fermi, Museo Storico della Fisica e Centro Studi e Ricerche 'E. Fermi', Roma, Italy and will be tested at the Proton Therapy center of Trento (Italy) within the end of 2017. The DP combines a tracker, made of six layers of two-view scintillating fibers with square cross section (0.5 x 0.5 mm2) with two layers of two-view scintillating bars (section 12.0 x 0.6 mm2). The electronic readout is performed by silicon photomultipliers. The sensitive area of the tracking planes is 20 x 20 cm2. To optimize the detector layout, a Monte Carlo (MC) simulation based on the FLUKA code has been developed. The complete DP geometry and the track reconstruction code have been fully implemented in the MC. In this contribution, the DP hardware will be described. The expected detector performance computed using a dedicated simulation of a 220 MeV/u carbon ion beam impinging on a PMMA target will be presented, and the result will be discussed in the standard clinical application framework. A possible procedure for real-time beam range monitoring is proposed, following the expectations in actual clinical operation.

Keywords: online range monitoring, particle therapy, quality assurance, tracking detector

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Authors: Satyabrata Bera, Mintu Mondal

Abstract:

Two-dimensional (2D) ferromagnetic materials have garnered significant attention due to their potential to host intriguing scientific phenomena such as the anomalous Hall effect, anomalous Nernst effect, and high transport spin polarization. This study focuses on the investigation of air-stable van der Waals(vdW) ferromagnets, FeGeTe₂ (FₙGT with n = 3, 4, and 5). Particular emphasis is placed on the Fe4GeTe2 (F4GT) compound, which exhibits a complex and fascinating magnetic behavior characterized by two distinct transitions: (i) paramagnetic (PM) to ferromagnetic (FM) around T C ∼ 270 K, and (ii) another spins reorientation transition (SRT) at T SRT ∼ 100 K . Scaling analysis of magnetocaloric effect confirms the second-order character of the ferromagnetic transition, while the same analysis at T SRT suggests that SRT is first-order phase transition. Moreover, the F4GT exhibits a large anomalous Hall conductivity (AHC), ∼ 490 S/cm at 2 K . The near-quadratic behavior of the anomalous Hall resistivity with the longitudinal resistivity suggests that a dominant AHC contribution arises from an intrinsic Berry curvature (BC) mechanism. Electronic structure calculations reveal a significant BC resulting from SOC-induced gapped nodal lines around the Fermi level, thereby giving rise to large AHC. Additionally, we reported exceptionally large anomalous Hall angle (≃ 10.6%) and Hall factor (≃ 0.22 V −1 ) values, the largest observed within this vdW family. The findings presented here, provide valuable insights into the fascinating magnetic and transport properties of 2D ferromagnetic materials, in particular, FₙGT family.

Keywords: 2D vdW ferromagnet, spin reorientation transition, anomalous hall effect, berry curvature

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Authors: Adel Belayadi, Ahmed Mougari, Boualem Bourahla

Abstract:

Molecular junctions are currently considered a promising style in the miniaturization of electronic devices. In this contribution, we provide a tight-binding model to investigate the quantum transport properties across-molecular junctions sandwiched between 2D-graphene nanoribbons in the zigzag direction. We investigate, in particular, the effect of embedded atoms such as Gold and Silicon across the molecular junction. The results exhibit a resonance behavior in terms of incident Fermi levels, depending on the molecular junction type. Additionally, the transport properties under a perpendicular magnetic field exhibit an oscillation for the transmittance versus the magnetic field strength.

Keywords: molecular junction, 2D-graphene nanoribbons, quantum transport properties, magnetic field

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Authors: Shiva Kumar G.

Abstract:

The present study is to know the level of noises emanated from vehicles in intersections located in urban areas using Sound Level Meter and the possibility of reducing noise levels through traffic flow optimization. The main objective is to study traffic noise level of the Intersections located at on-going metro construction activities and which are away from metro construction activities. To compare traffic noise level between stop phase, go phase and drive phase at the Intersections. To study the effect of traffic noise level of directional movement of traffic and variation in noise level during day and night times. The range of Noise level observed at intersections is between 60 to 105 decibel. The noise level of stop and drive phases were minimum and almost same where go phase had maximum noise level. By comparing noise level of directional movement of traffic, it has been noticed that Vijayanagar intersection has no significant difference in their noise level and all other intersection has a significant difference in their noise level. By comparing noise level of stop, go and drive phase it has been noticed that there was a significant difference in noise level during peak hours compared to off-peak hour. By comparing noise level between Metro and Non-Metro construction activity intersections it has been noticed that there was a significant difference in noise level. By comparing noise level during day and night times, significant differences in noise level were observed at all intersections.

Keywords: noise, metro and non-metro intersections, traffic flow optimization, stop-go and drive phase

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