First principles linear response calculations of phonons for ScP and ScAs

Ugur Ş., Soyalp F.

SOLID STATE COMMUNICATIONS, vol.147, pp.198-200, 2008 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 147
  • Publication Date: 2008
  • Doi Number: 10.1016/j.ssc.2008.05.021
  • Journal Name: SOLID STATE COMMUNICATIONS
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.198-200
  • Keywords: dynamical properties, phonons, STRUCTURAL PHASE-TRANSITION, ELECTRONIC-STRUCTURE, SCANDIUM NITRIDE, SCSB, YSB
  • Gazi University Affiliated: Yes

Abstract

An ab initio pseudopotential method is used to investigate the Structural and phonon Properties of SO and ScAs in the B1(NaCl) structure. The calculated lattice constants, static bulk modulus and first-order pressure derivative of the bulk modulus are reported in B I structure and compared with previous calculations. A linear-response approach to the density-functional theory is used to derive the phonon frequencies and density of states. The phonon dispersion curves for the two materials are compared. (c) 2008 Elsevier Ltd. All rights reserved.