Ferhat M,Zaoui A,Certiers M,et al.Applicability of the empirical pseudopotential method to semiconductors with dvalence electrons. Physics Letters A . 1996FERHAT M, ZAOUI A. Applicability of the empirical pseudopotential method to semiconductors with d valence electrons[J]. Phys. Lett. A, 1966...
The resulting pseudopotential parameterization was validated by comparing the strain dependence of density-of-states data obtained using empirical pseudopotentials to corresponding ab-initio results. Bulk Monte Carlo simulations were performed to study the strain induced mobility response. 展开 ...
Electronic structure calculations of zinc-blende Cd1−xMnxTe alloys have been performed by using the empirical pseudopotential method. The initial form factors of the relating end-point compounds have been deduced from experimental and theoretical data available in the literature. As the Mn concentratio...
[99] first implemented this method and successfully obtained a site preference in agreement with experiment, emphasizing that the use of such a simple empirical method is able to capture the essential physics of adsorption. DFT calculations utilizing GGA functionals predict adsorption on the threefold ...
The electronic band structure and optical constants of diamond are calculated using the empirical-pseudopotential method with an additional $\\ensuremath{\\ell}=1$ nonlocal term ${V}_{\\mathrm{NL}}(\\stackrel{\\ensuremath{ightarrow}}{r})$ added to account for the strong potential experienc...
(Rigaku OD, 2023). Data reduction was performed with correction for Lorentz polarization. Numerical absorption correction is based on Gaussian integration over a multifaceted crystal model. Empirical absorption correction is conducted using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm...
We present a detailed study of the electronic properties of CdSe nanocrystals in the absence and presence of a dielectric medium. The electronic structure of the nanocrystal is modeled within the framework of the empirical pseudopotential method. We use a real-space grid representation of the wave ...
Density-functional method for nonequilibrium electron transport. Phys. Rev. B 65, 165401 (2002). Article ADS Google Scholar Giannozzi, P. et al. Quantum espresso: A modular and open-source software project for quantum simulations of materials. J. Phys.: Condens. Matter 21, 395502 (2009)....
Self-Consistent Charge Extended Hueckel method Self-Consistent Charge-Iterative Extended Hueckel Self-Consistent Electron-Pair Theory Self-Consistent Electrostatic Field Self-Consistent Empirical Pseudopotential Method Self-consistent field Self-consistent field ...
Electronic band structures of diamond, silicon and silicon carbide in the sphalerite and wurtzite structure are obtained using a pseudopotential method. The atomic pseudopotentials in diamond and silicon are also used in the polytypes of silicon carbide. The form factors are found by adjustment of th...