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

Year 2013, Volume: 34 Issue: 3, 12 - 28, 25.04.2013

Yeşim Moğulkoç , Y Çiftçi M Kabak K Çolakoğlu

Abstract

The first-principles calculations of structural, elastic and electronic properties of NdTe₂ (C38) and TlNdTe₂ (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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