Theoretical study of the phonon properties of SrS

Ugur Ş.

MATERIALS SCIENCE AND ENGINEERING B-ADVANCED FUNCTIONAL SOLID-STATE MATERIALS, cilt.162, sa.2, ss.116-119, 2009 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 162 Sayı: 2
  • Basım Tarihi: 2009
  • Doi Numarası: 10.1016/j.mseb.2009.03.013
  • Dergi Adı: MATERIALS SCIENCE AND ENGINEERING B-ADVANCED FUNCTIONAL SOLID-STATE MATERIALS
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.116-119
  • Anahtar Kelimeler: Ab initio calculations, Electronic structure, Phonons, ALKALINE-EARTH SULFIDES, ELECTRONIC-STRUCTURE, ELASTIC PROPERTIES, HIGH-PRESSURE, 1ST-PRINCIPLES CALCULATIONS, STRUCTURAL-PROPERTIES, OPTICAL-PROPERTIES, PHASE-TRANSITION, SRTE, CRYSTAL
  • Gazi Üniversitesi Adresli: Evet

Özet

Using an ab initio pseudopotential method within a generalized gradient approximation of the density functional theory, the structural, electronic, and phonon properties of SrS in the B1 (NaCl) and B2 (CsCl) structures have been studied. The calculated lattice constants, static bulk modulus, and first-order pressure derivative of the bulk modulus are reported for both the B1 and B2 structures and compared with previous experimental and theoretical calculations. Electronic band structures and densities of states have been derived for SrS. Subsequently, a linear-response approach to the density functional theory is used to derive the phonon frequencies and densities of states. (C) 2009 Elsevier B.V. All rights reserved.