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A comprehensive study on electronic structure and optical properties of carbon nanotubes with doped B, Al, Ga, Si, Ge, N, P and As and different diameters
(ELSEVIER SCIENCE SA, 2019)
Density functional theory (DFT) is used for investigating the electronic structure and optical properties carbon nanotubes (CNTs) with doped B, Al, Ga, Si, Ge, N, P and As and different diameters. Our results show that the ...
Structural evolution and electronic properties of CaS: An ab initio study
(ELSEVIER SCIENCE BV, 2019)
CaS crystallizes in cubic NaCl (B1) type structure with symmetry Fm (3) over barm. In this work, the structural and electronic properties of CaS were investigated by considering the Density Functional calculations within ...
Tunable electronic structure and structural transition of GaAs clusters at high pressure and temperature
(ELSEVIER SCIENCE SA, 2019)
In this study, the electronic structure and structural transition of the GaAs clusters with different compositions were examined by quantum chemical calculations for the first time. The GaAs clusters exhibit highly interesting ...