Lattice dynamical properties of ScB2, TiB2, and VB2 compounds
Yükleniyor...
Tarih
2009
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
PERGAMON-ELSEVIER SCIENCE
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
We have investigated the structural and lattice dynamical properties of XB2(X = Sc, V, Ti) by using first-principles total energy calculations. Specifically, the lattice parameters (a, c) of the stable phase, the bond lengths of X-B and B-B atoms, phonon dispersion curves and the corresponding density of states, and some thermodynamical quantities such as internal energy, entropy, heat capacity, and their temperature-dependent behaviours, are presented. The obtained results for structural parameters are in good agreement with the available experimental and other theoretical studies.
Açıklama
Anahtar Kelimeler
Heat Capacity, Phonons, Thermodynamic Properties
Kaynak
SOLID STATE COMMUNICATIONS
WoS Q Değeri
N/A
Scopus Q Değeri
Q2
Cilt
149
Sayı
41-42
