First - Principles studies on structural and electronic properties of ThN

Arslan S., Ciftci Y., Colakoglu K., Dellgoez E.

6th International Conference of the Balkan-Physical-Union, İstanbul, Turkey, 22 - 26 August 2006, vol.899, pp.578 identifier identifier

  • Publication Type: Conference Paper / Full Text
  • Volume: 899
  • Doi Number: 10.1063/1.2733319
  • City: İstanbul
  • Country: Turkey
  • Page Numbers: pp.578
  • Gazi University Affiliated: Yes

Abstract

We present an ab-initio study of the structural and electronic properties of ThN. The plane-wave pseudopotential approach to the density-functional theory within the generalized-gradient approximation implemented in VASP(Viena Ab-initio Simulation Package) is used. The calculated lattice parameter, elastic constants and band structures are compared with the available experimental and the other theoretical results, and good agreement is obtained.