Optical properties of LiGaS(2): an ab initio study and spectroscopic ellipsometry measurement.
J Phys Condens Matter
; 21(45): 455502, 2009 Nov 11.
Article
em En
| MEDLINE
| ID: mdl-21694014
ABSTRACT
Electronic and optical properties of lithium thiogallate crystal, LiGaS(2), have been investigated by both experimental and theoretical methods. The plane-wave pseudopotential method based on DFT theory has been used for band structure calculations. The electronic parameters of Ga 3d orbitals have been corrected by the DFT+U methods to be consistent with those measured with x-ray photoemission spectroscopy. Evolution of optical constants of LiGaS(2) over a wide spectral range was determined by developed first-principles theory and dispersion curves were compared with optical parameters defined by spectroscopic ellipsometry in the photon energy range 1.2-5.0 eV. Good agreement has been achieved between theoretical and experimental results.
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MEDLINE
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En
Ano de publicação:
2009
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Article