First-principles study of structural, elastic and electronic properties of NdTe2 and TlNdTe2

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Cumhuriyet Üniversitesi Fen-Edebiyat Fakültesi Fen Bilimleri Dergisi
Volume:34 Issue:3
First-principles study of structural, elastic and electronic properties of NdTe2 and TlNdTe2

First-principles study of structural, elastic and electronic properties of NdTe2 and TlNdTe2

Authors : Yeşim MOĞULKOÇ, Y ÇİFTÇİ, M KABAK, K ÇOLAKOĞLU

Pages : 12-28

View : 34 | Download : 14

Publication Date : 2013-04-25

Article Type : Other Papers

Abstract :The first-principles calculations of structural, elastic and electronic properties of NdTe 2 (C38) and TlNdTe 2 (L21) compounds are investigated using the methods of density functional theory within the generalized gradient approximation (GGA) based on exchange-correlation energy optimization. We have calculated the lattice constants, bulk modulus and its pressure derivative agrees with the available experimental data. We have investigated the elastic properties to obtain further information. Second-order elastic constants, Zener anisotropy factor, Poisson’s ratio, Young’s modulus, isotropic shear modulus, B/G ratios and Kleinman parameter are calculated in this study. Electronic band structures are investigated using the total and partial density of states, charge distribution and electronic localization function.
Keywords : ab initio calculation, elasticity, electronic structure, electronic density of states

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