Dynamical and anisotropic behavior of the MSiP2 (M = Be, Mg, Cd, Zn and Hg) compounds

Ouahrani T., ÇİFTCİ Y., Mebrouki M.

JOURNAL OF ALLOYS AND COMPOUNDS, cilt.610, ss.372-381, 2014 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 610
  • Basım Tarihi: 2014
  • Doi Numarası: 10.1016/j.jallcom.2014.04.172
  • Dergi Adı: JOURNAL OF ALLOYS AND COMPOUNDS
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.372-381
  • Anahtar Kelimeler: Ab initio calculation, High-pressure, Anisotropy, Phase transition, ELECTRONIC-STRUCTURE, ELASTIC PROPERTIES, 1ST PRINCIPLES, PRESSURE, SOLIDS, PHASE
  • Gazi Üniversitesi Adresli: Evet

Özet

Intensive calculations in the framework of the density functional theory (DFT) scheme have been carried out in order to predict accurately the elastic behavior and the equilibrium crystal parameters for the MSiP2 (M = Be, Mg, Cd, Zn and Hg) compounds. Emphasis is placed on the trends of the dynamical stability and anisotropic behavior related to elastic components. A rigorous analysis of linear compressibility in the chalcopyrite structures reveals their directional anisotropic behavior along the c-axis. As pressure is applied, the entitled compounds have shown polymorphic sequences from tetragonal, orthorhombic to metallic cubic structures. Also, we pay attention to the evolution of the tetragonal distortion which plays an important role in the change of the bonding nature through these phase transitions. (C) 2014 Elsevier B.V. All rights reserved.