Structural, electronic and optical properties of AgI under pressure

0343308 - ÚVGZ 2011 RIV NL eng J - Článek v odborném periodiku
Amrani, B. - Ahmed, R. - Haj Hassan, F. EI. - Reshak, Ali H
Structural, electronic and optical properties of AgI under pressure.
Physics Letters. A. Roč. 372, č. 14 (2008), s. 2502-2508. ISSN 0375-9601. E-ISSN 1873-2429
Výzkumný záměr: CEZ:AV0Z60870520
Klíčová slova: FP-LAPW plus lo * induced phase-transitions * high pressure * optoelectronic properties
Kód oboru RIV: BO - Biofyzika
Impakt faktor: 2.174, rok: 2008

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.
Trvalý link: http://hdl.handle.net/11104/0185817