First principles linear response calculations of phonons for ScP and ScAs

Ugur Ş., Soyalp F.

SOLID STATE COMMUNICATIONS, cilt.147, ss.198-200, 2008 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 147
  • Basım Tarihi: 2008
  • Doi Numarası: 10.1016/j.ssc.2008.05.021
  • Dergi Adı: SOLID STATE COMMUNICATIONS
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.198-200
  • Anahtar Kelimeler: dynamical properties, phonons, STRUCTURAL PHASE-TRANSITION, ELECTRONIC-STRUCTURE, SCANDIUM NITRIDE, SCSB, YSB
  • Gazi Üniversitesi Adresli: Evet

Özet

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.