Journal
JOURNAL OF ALLOYS AND COMPOUNDS
Volume 674, Issue -, Pages 109-115Publisher
ELSEVIER SCIENCE SA
DOI: 10.1016/j.jallcom.2016.02.213
Keywords
DFT; Band structure; Optical properties; Laser device applications
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Funding
- CENTEM project [CZ.1.05/2.1.00/03.0088]
- ERDF as part of the Ministry of Education, Youth and Sports OP RDI program
- CENTEM PLUS by Ministry of Education, Youth and Sports under the National Sustainability Programme I [LO1402]
- Ministry of Education, Youth, and Sports [COST CZ LD15147]
- Deanship of Scientific Research at King Saud University [PRG-1436-26]
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Recently a new sulphide compound Li2Ga2GeS6 was synthesized. It has attracted great attention due to its nonlinear optical properties. Quite surprisingly no theoretical study yet been reported on the physical properties of this important material. We have paid attention to study the electronic and optical properties of Li2Ga2GeS6 using first principles techniques of density functional theory. Different exchangecorrelation techniques have been applied to study these properties. From local density and generalized gradient approximations the compound is predicted to be direct bandgap. However the band gap is indirect when calculated through the Engle-Vosko and modified Becke-Johnson potentials. Therefore the bandgap of the compound is pseudo direct (direct and indirect band gaps are very close). In optical properties dielectric function, refractive index, reflectivity and absorption coefficient were studied. Furthermore, the second harmonic generation properties of the compound are predicted. (C) 2016 Elsevier B.V. All rights reserved.
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