Počet záznamů: 1
Structural, electronic and optical properties of AgI under pressure
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SYSNO ASEP 0343308 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název Structural, electronic and optical properties of AgI under pressure Tvůrce(i) Amrani, B. (DZ)
Ahmed, R. (PK)
Haj Hassan, F. EI. (LB)
Reshak, Ali H (UEK-B)Celkový počet autorů 4 Zdroj.dok. Physics Letters. A. - : Elsevier - ISSN 0375-9601
Roč. 372, č. 14 (2008), s. 2502-2508Poč.str. 7 s. Jazyk dok. eng - angličtina Země vyd. NL - Nizozemsko Klíč. slova FP-LAPW plus lo ; induced phase-transitions ; high pressure ; optoelectronic properties Vědní obor RIV BO - Biofyzika CEZ AV0Z60870520 - UEK-B (2005-2011) UT WOS 000254946000029 DOI 10.1016/j.physleta.2007.12.004 Anotace We report results of first-principles total-energy calculations for structural properties of the group I-VII silver iodide (AgI) semiconductor compound under pressure for B1 (rocksalt), B2 (cesium chloride), B3 (zinc-blende) and B4 (wurtzite) structures. Calculations have been performed using all-electron full-otential linearized augmented plane wave plus local orbitals FP-LAPW + lo method based on density-functional theory (DFT) and using generalised gradient approximation for the purpose of exchange correlation energy functional. In agreement with experimental and earlier ab initio calculations, we find that the B3 phase is slightly lower in energy than the B4 phase, and it transforms to B1 structure at 4.19 GPa. Moreover, we found AgI has direct gap in B3 structure with a band gap of 1.378 eV and indirect band gap in B1 phase with a bandgap around 0.710 eV. We also present results of the effective masses for the electrons in the conduction band and the holes in the valence band. Pracoviště Ústav výzkumu globální změny Kontakt Nikola Šviková, svikova.n@czechglobe.cz, Tel.: 511 192 268 Rok sběru 2011
Počet záznamů: 1