The structural, elastic, and electronic properties of the pyrite-type phase for SnO2
Yükleniyor...
Tarih
2008
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Elsevier
Erişim Hakkı
info:eu-repo/semantics/embargoedAccess
Özet
We have studied some structural, thermodynamic, elastic, and electronic properties of pyrite-type SnO2 polymorph by performing ab initio calculations within the LDA approximation. The basic physical properties, in particular lattice constant, bulk modulus, second-order elastic constants (Cij), and the electronic structure, are calculated, and compared with the available experimental data. In order to gain some further information on the mechanical properties, we have also calculated the Young's modulus, Poison's ratio (?), anisotropy factor (A), sound velocities, and Debye temperature for the same compound.
Açıklama
Anahtar Kelimeler
C. ab initio Calculations, D. Elastic Properties, D. Electronic Structure, D. Thermodynamic Properties
Kaynak
Journal of Physics and Chemistry of Solids
WoS Q Değeri
Scopus Q Değeri
Q1
Cilt
69
Sayı
4
