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Number of results

Journal

2010 | 8 | 5 | 782-788

Article title

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

Content

Title variants

Languages of publication

EN

Abstracts

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.

Publisher

Journal

Year

Volume

8

Issue

5

Pages

782-788

Physical description

Dates

published
1 - 10 - 2010
online
22 - 7 - 2010

Contributors

author
  • School of Physics Science & Information Technology, Liaocheng University, Shandong, 252059, P.R. China
author
  • School of Physics Science & Information Technology, Liaocheng University, Shandong, 252059, P.R. China
author
  • School of Physics Science & Information Technology, Liaocheng University, Shandong, 252059, P.R. China
author
  • School of Physics Science & Information Technology, Liaocheng University, Shandong, 252059, P.R. China

References

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Document Type

Publication order reference

Identifiers

YADDA identifier

bwmeta1.element.-psjd-doi-10_2478_s11534-009-0154-1
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