Structural, elastic, electronic and thermodynamic properties of Nd 2Te via first principle calculations

MOĞULKOÇ Y., ÇİFTCİ Y., Colakoglua K.

Journal of Optoelectronics and Advanced Materials, vol.13, no.8, pp.946-951, 2011 (SCI-Expanded) identifier

  • Publication Type: Article / Article
  • Volume: 13 Issue: 8
  • Publication Date: 2011
  • Journal Name: Journal of Optoelectronics and Advanced Materials
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.946-951
  • Keywords: Ab-initio, Electronic properties, Nd2Te, Plane-wave pseudopotential, Thermodynamic properties
  • Ankara University Affiliated: Yes

Abstract

The structural, elastic, electronic and thermodynamic properties of Nd2Te compound are investigated using the methods of density functional theory within the generalized gradient approximation (GGA). The thermodynamic property is obtained through the quasi-harmonic Debye model. The results on the basic physical parameters, such as the lattice constant, bulk modulus, pressure derivative of bulk modulus, phase-transition pressure (Pt), second-order elastic constants, Zener anisotropy factor, Poisson's ratio, Young's modulus, and isotropic shear modulus are presented. In order to gain further information, the pressure and temperature- dependent behaviour of the volume, bulk modulus, thermal expansion coefficient, heat capacity, entropy, Debye temperature and Grüneisen parameter are also evaluated over a pressure range of 0 - 15 GPa and a wide temperature range of 0-1200 K.