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Describing the Fine Electronic Structure and Predicting Properties of Materials with ATOMIC MATTERS Computation System

Authors: Rafal Michalski, Jakub Zygadlo

Abstract:

We present the concept and scientific methods and algorithms of our computation system called ATOMIC MATTERS. This is the first presentation of the new computer package, that allows its user to describe physical properties of atomic localized electron systems subject to electromagnetic interactions. Our solution applies to situations where an unclosed electron 2p/3p/3d/4d/5d/4f/5f subshell interacts with an electrostatic potential of definable symmetry and external magnetic field. Our methods are based on Crystal Electric Field (CEF) approach, which takes into consideration the electrostatic ligands field as well as the magnetic Zeeman effect. The application allowed us to predict macroscopic properties of materials such as: Magnetic, spectral and calorimetric as a result of physical properties of their fine electronic structure. We emphasize the importance of symmetry of charge surroundings of atom/ion, spin-orbit interactions (spin-orbit coupling) and the use of complex number matrices in the definition of the Hamiltonian. Calculation methods, algorithms and convention recalculation tools collected in ATOMIC MATTERS were chosen to permit the prediction of magnetic and spectral properties of materials in isostructural series.

Keywords: Atomic matters, crystal electric field, spin-orbit coupling, localized states, electron subshell, fine electronic structure.

Digital Object Identifier (DOI): doi.org/10.5281/zenodo.1124787

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References:


[1] H.A. Bethe, Ann. Phys. Lpz. 3 (1929) 133.
[2] B. G. Wybourne, Symmetry Principles and Atomic Spectroscopy, J. Wiley and Sons, New York (1970).
[3] A. Abragam and B. Bleaney, Electron Paramagnetic Resonance of Transition Ions, Clarendon Press, Oxford (1970).
[4] J. Elliot, K. W. H. Stevens, Proc. Roy. Soc. A 215 (1953) 437.
[5] J. Elliot, K. W. H. Stevens, Proc. Roy. Soc. A 218 (1953) 553.
[6] M. T. Hutchings, Solid State Phys. 16 (New York 1964) 227.
[7] J. S. Griffith, The Theory of Transition Metal Ions, Cambridge University Press (1970).
[8] J. Mulak and Z. Gajek, The effective crystal field potential, Elsevier Science Ltd, Kidlington, Oxford, UK (2000).
[9] R. J. Radwański, Acta Phys. Pol. B 31 (2000) 3079.
[10] C. Rudowicz, J. Phys.: Condens. Matter 16 (2004) 5825–5847.
[11] D. J. Newman and B. Ng, Crystal Field Handbook, Cambridge University Press (2000).
[12] Atomic Matters website: http://www.atomicmatters.eu/en/
[13] R.J. Radwanski, Z. Ropka - arXiv_0804-4111v.atma”
[14] B. F. Bogacz, A. T. Pedziwiatr, Nukleonika 58 No.1 (2013) 32
[15] J. Mulak Z. Zołnierek, in: Fizyka i Chemia Ciala Stalego, Editor: Stalinski (Ossolineum 1977)
[16] Songxue Chi, D. T. Adroja, T. Gauidi, R. Bowley, Shilang Li, Jun Zhao, J.W. Lynn, C.M. Brown, Y. Qiu, G.F. Chen, J.L. Lou, N.L. Wang and Pengheng Dai, Physical Review Letters PRL 101 (2008) 217002-3.
[17] J.-Y. So, S.-J. Oh, J.-G. Parg, D.T. Adroja, K.A. McEwen. T. Takanabe, Phys. Rev. B 71 (2005) 214441-5.
[18] R. Michalski, ‘Calculations of the thermal evolution properties of 4f-electron compounds with the use of the self-consisted methods’, PhD Thesis, Krakow Poland (2001)
[19] Z. Ropka, R.J. Radwanski, Phys. Rev B 67 (2003) 17240.
[20] R.J. Radwanski, Z. Ropka, Cornell Univ. Library, arXiv.org (2000) http://arxiv.org/abs/cond-mat/0006196v1.
[21] J.J.M. Franse, R.J. Radwanski; Magnetic properties of binary rare-earth… in Handbook of Magnetic Materials Vol 7. Edited K.H.J. Bushow (1993) 307-500.
[22] S. P Taneja, J. Phys. Soc. Jpn. 28 (1970)1167-1170
[23] R J Radwanski, N H Kim-Ngan, F E Kayzel, J J M Franse, D Gignoux, D Schmitt and F Y Zhang, J. Phys. Condens. Matter 4 (1992) 8858.
[24] R. Michalski, R. J. Radwanski, Materials Science Forum Vol. 480-481 (2005) 617-622.
[25] A. J. Freeman and R. E. Watson, Physical Review Vol. 127 (1962) 2058.
[26] Z. Tarnawski, N.H. Kim-Ngan, R.J. Radwanski, Journal of Magnetism and Magnetic Materials 140-144 (1995) 1335.
[27] M. Divis, J. Rusz, G. Hilsher, H. Mihor, P. Blaha, K. Schwarz, Czech and Slovak Journal of Physics, Vol.52, No.2 (2002) 284.
[28] R. J. Radwanski, Z. Ropka Z, R. Michalski. Magnetism and Electronic Correlations in Local-Moment Systems: Rare-Earth Elements and Compounds. World Scientific. (1998) 445-454.
[29] P. Javorský, M. Diviš, H. Sugawara, H. Sato, and H. Mutka, Phys. Rev. B 65 (2001) 014404-6.
[30] R. Michalski, Z. Ropka, and R. J. Radwanski, Physica B, 312-313 (2002) 858-60.
[31] Z. Ropka, R. Michalski, and R. J. Radwanski, Phys. Rev. B 63 (2001) 172404.
[32] R. J. Radwański, Z. Ropka: Open Problems in Strongly Correlated Electron Systems. Vol. 15. NATO Science Series (2001) 429-432.
[33] Y. Xiao, M. Zbiri, R. A. Downie, J.-W. G. Bos, Th. Brückel, and T. Chatterji, Phys. Rev.B 88 (2013) 214419-4
[34] R.J. Radwanski. Z. Ropka, Acta Phys. Pol. A, Vol. 114 no.1 (2008) 213-217.
[35] R.J. Radwanski, J. Phys.: Condens. Matter 8 (1996) 10467–10472.
[36] R.J. Radwanski, Z. Ropka, Czechoslovak Journal of Physics, Vol.54, Supp.4 (2004) 295-298.
[37] W. Suski, Zolnierek, Crystalline Electric Field Effects in f-Electron Magnetism. Edited: Robert Guertin. (Springer 1981).
[38] J.A. Blancoa, D. Gignoux, J.C. Gomez Sal, D. Schmitt, Journal of Magnetism and Magnetic Materials 104-107 (1992) 1273 -1274.
[39] R. Michalski, Z. Ropka, and R. J. Radwanski, Acta Phys. Pol. A Vol. 97, No.5 (2000) 767-770.
[40] S. Wirth, M. Wolf, K.-H. Muller, R. Skomski, S. Brennan, J. M. D. Coey, IEEE Transactions on Magnetics, Vol. 32, no.5 (1996) 4748.
[41] Kim-Ngan, Z. Tarnawski, R.J. Radwanski, J.M. Franse, Czechoslovak Journal of Physics, Vol.46, Supp.3 (1996) 1227-1228.
[42] R.J. Radwanski, N.H. Kim Ngan, F.E. Kayzel, J.J.M. Franse, D. Gignoux, D Schmitt and F Y Zhang, J. Phys. Condens. Matter 4 (1992) 8858.
[43] Ma Ru-Gui, Yan Yu, Zhang Yan-Xiang, Du Xiao-Bo, Wang Xiang-Qun, Su Feng and Jin Han-Min, Chinese Physics Vol 15 No 9 1009-1963/2006/15(09)/2148
[44] I. Mirebeau, I. Goncharenko, H. Cao, A. Forget., Phys. Rev B 76 (2007) 184436.
[45] R. Michalski, A. Blaut and R.J. Radwanski, Acta Physica Polonica B 34 (2003) 1565-1570.
[46] R. J. Radwanski, R. Michalski, Z. Ropka. Physica B, Vol. 276-278 (2000).803-805.
[47] R. J. Radwanski, Journal of Magnetism and Magnetic Materials 103 (1992) L1-L6.
[48] U. Walter, E. Holland-Moritz, U. Steigenberger, Zeitschrift für Physik B Condensed Matter, Vol. 89, (1992) 169-176
[49] C. Min, S. Lee, S.-G. Kim, J. Korean Soc. Math. Educ. Ser. B: Pure Appl. Math. Vol. 18, No. 3 (2011) 185-199.
[50] Atomic Matters website, collection of data files: http://www.atomicmatters.eu/en/examples/
[51] Atomic Reader, freeware application for reading Atomic Matters files: http://www.atomicmatters.eu/en/application/atomic-matters-reader/