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pro vyhledávání: '"Ali H"'
Publikováno v:
Solid State Sciences. 38:138-142
Starting from the X-ray diffraction data of Huang et al. we have optimized the atomic positions by minimization of the forces (1 mRy/au) using Perdew–Burke–Ernzerhof generalized gradient approximation (GGA). From the relaxed geometry the electron
Autor:
Sikander Azam, Ali H. Reshak
Publikováno v:
Solid State Sciences. 32:26-34
The total and partial density of states, electronic charge density and optical properties of the monoclinic structure K 10 Ge 18 WO 4 compound have been investigated using a full relativistic version of the full-potential augmented plane-wave method
Autor:
Ali H. Reshak, Zeyad A. Alahmed
Publikováno v:
Solid State Sciences. 22:50-55
Electronic and optical properties of ternary silver palladium oxide (Ag2PdO2) are investigated using density functional theory. Two different possible approximations for the exchange correlation potentials were employed. The X-ray and neutron crystal
Publikováno v:
Solid State Sciences. 12:887-898
We have performed ab initio calculations for the nanolaminates Zr2AC (A = Ti, In, Tl, Si, Ge, Sn, Pb, P, As, S) ceramics to study their electronic structure, elastic and optical properties. In this work, we used the accurate augmented plane wave plus
Publikováno v:
Solid State Sciences. 10:1445-1448
The band structure and density of states are calculated for yttrium aluminium borate YAl3(BO3)4 (YAB) single crystal, which is a nonlinear optical crystal, using the full-potential linear augmented plane wave method. Our calculations show that this c