Počet záznamů: 1
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 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název X-ray Photoelectron Spectrum and Electronic Properties of a Noncentrosymmetric Chalcopyrite Compound HgGa2S4: LDA, GGA, and EV-GGA Tvůrce(i) Reshak, Ali H (UEK-B)
Khenata, R. (DZ)
Kityk, I. V. (PL)
Plucinski, K.J. (PL)
Auluck, S. (IN)Celkový počet autorů 5 Zdroj.dok. Journal of Physical Chemistry B. - : American Chemical Society - ISSN 1520-6106
Roč. 113, č. 17 (2009), s. 5803-5808Poč.str. 6 s. Jazyk dok. eng - angličtina Země vyd. US - Spojené státy americké Klíč. slova generalized gradient approximation ; nonlinear-optical ; properties ; crystals Vědní obor RIV BO - Biofyzika CEZ AV0Z60870520 - UEK-B (2005-2011) UT WOS 000265529900019 DOI 10.1021/jp901142q Anotace 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. Pracoviště Ústav výzkumu globální změny Kontakt Nikola Šviková, svikova.n@czechglobe.cz, Tel.: 511 192 268 Rok sběru 2011
Počet záznamů: 1