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X-ray Photoelectron Spectrum and Electronic Properties of a Noncentrosymmetric Chalcopyrite Compound HgGa2S4: LDA, GGA, and EV-GGA
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SYSNO ASEP 0342936 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title X-ray Photoelectron Spectrum and Electronic Properties of a Noncentrosymmetric Chalcopyrite Compound HgGa2S4: LDA, GGA, and EV-GGA Author(s) Reshak, Ali H (UEK-B)
Khenata, R. (DZ)
Kityk, I. V. (PL)
Plucinski, K.J. (PL)
Auluck, S. (IN)Number of authors 5 Source Title Journal of Physical Chemistry B. - : American Chemical Society - ISSN 1520-6106
Roč. 113, č. 17 (2009), s. 5803-5808Number of pages 6 s. Language eng - English Country US - United States Keywords generalized gradient approximation ; nonlinear-optical ; properties ; crystals Subject RIV BO - Biophysics CEZ AV0Z60870520 - UEK-B (2005-2011) UT WOS 000265529900019 DOI 10.1021/jp901142q Annotation An all electron full potential linearized augmented plane wave method has been applied for a theoretical study of the band structure, density of states, and electron charge density of a noncentrosymmetric chalcopyrite compound HgGa2S4 using three different approximations for the exchange cot-relation potential. Our calculations show that the valence band maximum (VBM) and conduction band minimum (CBM) are located at F resulting, in a direct energy gap of about 2.0, 2.2, and 2.8 eV for local density approximation (LDA), generalized gradient approximation (GGA), and Engel-Vosko (EVGGA) compared to the experimental value of 2.84 eV. We notice that EVGGA shows excellent agreement with the experimental data. This agreement is attributed to the fact that the Engel-Vosko GGA formalism optimizes the corresponding potential for band structure calculations. We make a detailed comparison of the density of states deduced from the X-ray photoelectron spectra with our calculations. Workplace Global Change Research Institute Contact Nikola Šviková, svikova.n@czechglobe.cz, Tel.: 511 192 268 Year of Publishing 2011
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