Phonon dispersion and thermodynamical properties in ZrB2, NbB2, and MoB2

Deligoz E., Colakoglu K., Ciftci Y.

SOLID STATE COMMUNICATIONS, cilt.150, ss.405-410, 2010 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 150
  • Basım Tarihi: 2010
  • Doi Numarası: 10.1016/j.ssc.2009.11.045
  • Dergi Adı: SOLID STATE COMMUNICATIONS
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.405-410
  • Anahtar Kelimeler: Heat capacity, Phonons, Thermodynamic properties, AB-INITIO, ELECTRONIC-STRUCTURE, 1ST-PRINCIPLES, DIBORIDES, MGB2, SUPERCONDUCTIVITY, ZIRCONIUM, DYNAMICS
  • Gazi Üniversitesi Adresli: Evet

Özet

The structural and lattice dynamical calculations are performed on ZrB2, NbB2, and MoB2 compounds using the first-principles of total energy calculations. Generalized gradient approximations (GGA) are used to model exchange-correlation effects. Structural results of these calculations are consistent with past experimental data and other theoretical findings. Our lattice dynamical results regarding phonon dispersion curves and temperature-dependent behavior of thermodynamical properties (entropy, heat capacity, internal energy, and free energy) contribute to the existing literature on these compounds. (C) 2009 Elsevier Ltd. All rights reserved.