Browsing by Keywords "Ab initio calculation"
Now showing items 1-6 of 6
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Elastic and optical properties of sillenites: First principle calculations
(Taylor & Francis, 2020-04)In the present paper, we have investigated the electronic structure of some sillenites - Bi12MO20 (M = Ti, Ge, and Si) compounds based on the density functional theory. The mechanical and optical properties of Bi12MO20 ... -
Electronic band structure of rare-earth ferroelastics: theoretical investigations
(National Institute of Optoelectronics, 2018)In the present work, the electronic band structure and optical properties of RE2(MoO4)3 are investigated. The ground state energies and electronic structures were calculated using density functional theory (DFT) within the ... -
First principles prediction of the elastic, electronic, and optical properties of Sb 2S 3 and Sb 2Se 3 compounds
(2012)We have performed a first principles study of structural, mechanical, electronic, and optical properties of orthorhombic Sb 2S 3 and Sb 2Se 3 compounds using the density functional theory within the local density approximation. ... -
The mechanical, electronic and optical properties of Sn2P2S6 compound in different phases
(Taylor & Francis, 2021-12-01)In present paper, the structural, mechanical, and electronic properties of the Sn2P2S6 compound under different pressures by the density functional methods in the generalized gradient approximation have been examined in ... -
Optical and electronic properties of orthorhombic and trigonal AXO3 (A=Cd, Zn; X=Sn, Ge): first principle calculation
(Taylor and Francis Inc., 2016)Electronic structure and optical properties of the CdXO3 and ZnXO3 (X˭Ge, Sn) compounds have been investigated based on density functional theory. According to the predictive results, reveal that the CdXO3 and ZnXO3 would ... -
Theoretical study of crossed and parallel carbon nanotube junctions and three-dimensional grid structures
(American Physical Society, 2004)This work presents a first-principles study of parallel and crossed junctions of single-wall carbon nanotubes (SWNT). The crossed junctions are modeled by two-dimensional grids of zigzag SWNTs. The atomic and electronic ...
