Optical, electronic, and elastic properties of some A5B6C7 ferroelectrics (A=Sb, Bi; B=S, Se; C=I, Br, Cl): First principle calculation
[ X ]
Tarih
2017
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Taylor & Francis Ltd
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
In present paper, we focus on the structural, mechanical, electronic, and optical properties for the A(5)B(6)C(7)(A = Sb, Bi; B = Te, Se; S; C = I, Br, Cl) compounds using the density functional methods in generalized gradient approximation. The lattice parameters, mechanical properties, electronic bands structures and the partial densities of states corresponding to the band structures, and optical properties are presented and analysed. Our structural estimation and some other results are in agreement with the available experimental and theoretical data.
Açıklama
Anahtar Kelimeler
Electronic properties, band structure, ferroelectrics
Kaynak
Ferroelectrics
WoS Q Değeri
Q4
Scopus Q Değeri
Q4
Cilt
511
Sayı
1
