pseudopotential method

pseudopotential method

[‚sü·də·pə‚ten·chəl ′meth·əd]
(solid-state physics)
A method of approximating the energy states of electrons in a crystal lattice in which the electrons are assumed to move in a common effective potential that is calculated from the experimentally determined energy levels and the effective masses of the electrons.
References in periodicals archive ?
The ordered-disordered phase transition in alloy [Cu.sub.3]Au also is investigated theoretically by applying statistical methods for ordered phenomena such as the Kirkwood method, the pseudopotential method, and the pseudochemical method [5,6].
In this research, a 2 x 2 x 2 Sn[O.sub.2] supercell model was built and the electronic structure, energy band structure, state density, differential charge density of Sr-, Ti-, Sb-, Ge-, and Ga-doped Sn[O.sub.2] were calculated by the supersoft pseudopotential method in the first principle, and the best doping element to improve the electrical performance of Sn[O.sub.2] was also analyzed.
To reduce the dimension of the plane wave basis, the pseudopotential method was used.
The interaction between electrons and ions is described by means of plane wave pseudopotential method (PWP) with generalized gradient approximation (GGA).
[6] presented the mechanical and electrical properties of twelve III-V semiconductors, under pressure, using Plane wave Pseudopotential method. Edgar [7] presented the properties of group III nitrides using experimental observations.
In this paper, our first-principles calculations were performed using the plane-wave pseudopotential method based on hybrid-DFT with PBE0 formalism, which was implemented in the CASTEP code [17].
In this paper, we employ plane-wave with ultrasoft pseudopotential method to study the influence of Ga and N vacancy defects on the surface feature and adsorption of Cs on GaN(0001) surface based on the first-principle density functional theory (DFT).
The effect of (0001) strain on the electronic structure and magnetic properties of bulk [Fe.sub.2]Si has been investigated by the first-principle pseudopotential method based on DFT.
The computational calculations have been performed by density-functional theory (DFT) plane-wave pseudopotential method [14], as implemented in the CASTEP 5.0 codes [15].
In this study, a first-principle plane-wave pseudopotential method based on DFT calculations was employed to analyze the electrical and thermodynamic properties of perfect Si crystals and crystals containing VC defects.
Murayama and Nakayama calculated the valence band offset at CdS ZB/WZ heterocrystalline interface using a plane wave pseudopotential method without considering the ZB/WZ interface effect [9].