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Specific features of electronic structures and optical susceptibilities of molybdenum oxide

Citace:
AL-JAARY, A. Specific features of electronic structures and optical susceptibilities of molybdenum oxide. RSC Advances, 2015, roč. 5, č. 28, s. 22044-22052. ISSN: 2046-2069
Druh: ČLÁNEK
Jazyk publikace: eng
Anglický název: Specific features of electronic structures and optical susceptibilities of molybdenum oxide
Rok vydání: 2015
Autoři: Prof. Ing. Ali H. Reshak Al-Jaary Ph.D.
Abstrakt CZ: Orthorhombic oxid molybdenový,-MoO3, byl komplexně zkoumán teorií funkční hustoty založenou na metodě all-electron full potential linear augmented plane wave (FPLAPW), jak je implementována v WIEN2k kódu se čtyřmi typy výměnen korelace potenciálů, a sice, local density approximation (CA-LDA), generalized gradient approximation (PBE-GGA), Engel?Vosko generalized gradient approximation (EVGGA) a modified Becke?Johnson potential (MBJ).
Abstrakt EN: Orthorhombic molybdenum trioxide, a-MoO3, is comprehensively investigated using density function theory based on the all-electron full potential linear augmented plane wave (FPLAPW) method as implemented in the WIEN2k code within four types of exchange correlation potentials, namely, the local density approximation (CA-LDA), generalized gradient approximation (PBE-GGA), Engel?Vosko generalized gradient approximation (EVGGA) and the modified Becke?Johnson potential (mBJ).
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