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2010 | 8 | 5 | 782-788
Tytuł artykułu

First-principles study of electronic and optical properties of BaS, BaSe and BaTe

Treść / Zawartość
Warianty tytułu
Języki publikacji
EN
Abstrakty
EN
The optimized crystal structure, energy band structures, density of states (DOS) and optical properties of BaX (X=S, Se and Te) were investigated by the full potential linearized augmented plane wave plus local orbitals method (FP-LAPW+lo). The exchange-correlation potential was treated using the generalized gradient approximation (GGA). We have used also Engel and Vosko GGA (EV-GGA) formalism to improve the band gap results. The calculated results such as band gaps, dielectric constants and reflectivity spectra showed good agreement with the experimental data. The effect of the spin-orbit coupling (SOC) on the optical properties was also studied and found to be very small, especially in the low-energy region.
Wydawca

Czasopismo
Rocznik
Tom
8
Numer
5
Strony
782-788
Opis fizyczny
Daty
wydano
2010-10-01
online
2010-07-22
Twórcy
autor
  • School of Physics Science & Information Technology, Liaocheng University, Shandong, 252059, P.R. China
autor
  • School of Physics Science & Information Technology, Liaocheng University, Shandong, 252059, P.R. China, huhq@lcu.edu.cn
autor
  • School of Physics Science & Information Technology, Liaocheng University, Shandong, 252059, P.R. China
autor
  • School of Physics Science & Information Technology, Liaocheng University, Shandong, 252059, P.R. China
Bibliografia
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Typ dokumentu
Bibliografia
Identyfikatory
Identyfikator YADDA
bwmeta1.element.-psjd-doi-10_2478_s11534-009-0154-1
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