First - Principles studies of CaX (X = In, Tl) intermetalic compounds
[ X ]
Tarih
2011
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
Ab initio calculations based on the density functional theory within generalized-gradient (GGA) apraximation have been performed to carry out the structural, electronic, elastic, and thermodynamic properties of CaX (X=In, Tl), For the totalenergy calculations, we have used the projected augmented plane-wave (PAW) implemented in the Vienna Ab initio Simulation Package (VASP). We have investigated two different structures CsCl (B2) and NaTl (B32), and the present structural results are in excellent agreement with the available experimental works. The quasi-harmonic Debye model have been performed to evaluate the thermodynamics properties for CaX (X=In, Tl) compounds. We have, also, predicted the temperature and pressure variation of the volume, bulk modulus, thermal expansion coefficient, heat capacity and Debye temperature in a wide pressure (0-13 GPa) for CaIn and (0-11 GPa) for CaTl and temperature ranges (0-1800 K).
Açıklama
Anahtar Kelimeler
Ab Initio Calculations, CaIn, CaTl, Elastic Properties, Electronic Properties, Structural Properties, Thermodynamical Properties
Kaynak
Journal of Optoelectronics and Advanced Materials
WoS Q Değeri
N/A
Scopus Q Değeri
Q4
Cilt
13
Sayı
5
