The first-principles study on the LaN


Ciftci Y., Colakoglu K., Deligoz E., Ozisik H.

MATERIALS CHEMISTRY AND PHYSICS, vol.108, no.1, pp.120-123, 2008 (Peer-Reviewed Journal) identifier identifier

  • Publication Type: Article / Article
  • Volume: 108 Issue: 1
  • Publication Date: 2008
  • Doi Number: 10.1016/j.matchemphys.2007.09.012
  • Journal Name: MATERIALS CHEMISTRY AND PHYSICS
  • Journal Indexes: Science Citation Index Expanded, Scopus
  • Page Numbers: pp.120-123
  • Keywords: nitrides, ab-initio calculations, band structures, mechanical properties, ELECTRONIC-STRUCTURE, HIGH-PRESSURE

Abstract

We present the results of ab-initio study on the structural, elastic, thermodynamics, and electronic properties of the nonmagnetic Lanthanum nitride (LaN) using the plane-wave pseudopotential approach to the density-functional theory within the generalized-gradient approximation implemented in VASP (Viena Ab-initio Simulation Package). The calculated structural parameters (the lattice constant, bulk modulus, cohesive energy), the phase transition pressure from NaCl (B1) to CsCl (B2) phase, elastic constants, Zener anisotropy factor (A), Poisson ratio (nu), Young's modulus (Y), Shear modulus (C'), Debye temperature, and band structures are presented. The obtained results are compared with the available experimental and the other theoretical results. (C) 2007 Elsevier B.V. All rights reserved.