Search results for: U. Schwingenschlogl
4 Two-Dimensional Electron Gas with 100% Spin- Polarization in the (LaMnO3)2/(SrTiO3)2 Superlattice under Uniaxial Strain
Authors: Jiwuer Jilili, Fabrizio Cossu, Udo Schwingenschlogl
Abstract:
By first-principles calculations we investigate the structural, electronic, and magnetic properties of the (LaMnO3)2/(SrTiO3)2 superlattice. We find that a monoclinic C2h symmetry is energetically favorable and that the spins order ferromagnetically. Under both compressive and tensile uniaxial strain the electronic structure of the superlattice shows a half-metallic character. In particular, a fully spin-polarized two-dimensional electron gas, which traces back to the Ti 3dxy orbitals, is achieved under compressive uniaxial strain.Keywords: manganite, strain, 2DEG, superlattice
Procedia PDF Downloads 3023 Half-Metallicity in a BiFeO3/La2/3Sr1/3MnO3 Superlattice: A First-Principles Study
Authors: Jiwuer Jilili, Ulrich Eckern, Udo Schwingenschlogl
Abstract:
We present first principles results for the electronic, magnetic, and optical properties of the BiFeO3 /La2/3Sr1/3MnO3 heterostructure as obtained by spin polarized calculations using density functional theory. The electronic states of the heterostructure are compared to those of the bulk compounds. Structural relaxation turns out to have only a minor impact on the chemical bonding, even though the oxygen octahedra in La2/3Sr1/3MnO3 develop some distortions due to the interface strain. While a small charge transfer affects the heterointerfaces, our results demonstrate that the half-metallic character of La2/3Sr1/3MnO3 is fully maintained.Keywords: BiFeO3, La2/3Sr1/3MnO3, superlattice, half-metallicity
Procedia PDF Downloads 2452 Ab-Initio Study of Native Defects in SnO Under Strain
Authors: A. Albar, D. B. Granato, U. Schwingenschlogl
Abstract:
Tin monoxide (SnO) has promising properties to be applied as a p-type semiconductor in transparent electronics. To this end, it is necessary to understand the behavior of defects in order to control them. We use density functional theory to study native defects of SnO under tensile and compressive strain. We show that Sn vacancies are more stable under tension and less stable under compression, irrespectively of the charge state. In contrast, O vacancies behave differently for different charge. It turns out that the most stable defect under compression is the +1 charged O vacancy in a Sn-rich environment and the charge neutral O interstitial in an O-rich environment. Therefore, compression can be used to transform SnO from an n-type into un-doped semiconductor.Keywords: native defects, ab-initio, point defect, tension, compression, semiconductor
Procedia PDF Downloads 3571 Role of Interlayer Coupling for the Power Factor of CuSbS2 and CuSbSe2
Authors: Najebah Alsaleh, Nirpendra Singh, Udo Schwingenschlogl
Abstract:
The electronic and transport properties of bulk and monolayer CuSbS2 and CuSbSe2 are determined by using density functional theory and semiclassical Boltzmann transport theory, in order to investigate the role of interlayer coupling for the thermoelectric properties. The calculated band gaps of the bulk compounds are in agreement with experiments and significantly higher than those of the monolayers, which thus show lower Seebeck coefficients. Since also the electrical conductivity is lower, the monolayers are characterized by lower power factors. Therefore, interlayer coupling is found to be essential for the excellent thermoelectric response of CuSbS2 and CuSbSe2, even though it is weak.Keywords: density functional theory, thermoelectric, electronic properties, monolayer
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