Ab initio lattice dynamics and thermodynamics of rare-earth hexaborides LaB6 and CeB6
Küçük Resim Yok
Tarih
2010
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Amer Physical Society
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
We have performed an ab initio study of structural, elastic, lattice-dynamical, and thermodynamical properties of rare-earth hexaborides LaB6 and CeB6. The calculations have been carried out within the density-functional theory and linear-response formalism using pseudopotentials and a plane-wave basis. Thermodynamical properties of LaB6 and CeB6 obtained from quasiharmonic approximation are in a good agreement with the available experimental data. We also present the complete phonon-dispersion curves, phonon density of states, and mode-Gruneisen parameters and compared with the experimental measurements. A sizable difference between the vibrational contribution to entropy of LaB6 and CeB6 is found. The thermal electronic contribution to entropy and specific heat is found to be important for CeB6.
Açıklama
Anahtar Kelimeler
Thermodynamics
Kaynak
Physical Review B
WoS Q Değeri
Q1
Scopus Q Değeri
Q1
Cilt
82
Sayı
10
