First principle electronic, structural, elastic, and optical properties of strontium titanate

We report self-consistent ab-initio electronic, structural, elastic, and optical properties of cubic SrTiO$_{3}$ perovskite. Our non-relativistic calculations employed a generalized gradient approximation (GGA) potential and the linear combination of atomic orbitals (LCAO) formalism. The distinctive feature of our computations stem from solving self-consistently the system of equations describing the GGA, using the Bagayoko-Zhao-Williams (BZW) method. Our results are in agreement with experimental ones where the later are available. In particular, our theoretical, indirect band gap of 3.24 eV, at the experimental lattice constant of 3.91 \AA{}, is in excellent agreement with experiment. Our predicted, equilibrium lattice constant is 3.92 \AA{}, with a corresponding indirect band gap of 3.21 eV and bulk modulus of 183 GPa.Comment: 11 pages, 6 figures,Accepted for publication in AIP Advances (2012

First Principle Local Density Approximation Description of the Electronic Properties of Ferroelectric Sodium Nitrite

The electronic structure of the ferroelectric crystal, NaNO$_2$, is studied by means of first-principles, local density calculations. Our ab-initio, non-relativistic calculations employed a local density functional approximation (LDA) potential and the linear combination of atomic orbitals (LCAO). Following the Bagayoko, Zhao, Williams, method, as enhanced by Ekuma, and Franklin (BZW-EF), we solved self-consistently both the Kohn-Sham equation and the equation giving the ground state charge density in terms of the wave functions of the occupied states. We found an indirect band gap of 2.83 eV, from W to R. Our calculated direct gaps are 2.90, 2.98, 3.02, 3.22, and 3.51 eV at R, W, X, {\Gamma}, and T, respectively. The band structure and density of states show high localization, typical of a molecular solid. The partial density of states shows that the valence bands are formed only by complex anionic states. These results are in excellent agreement with experiment. So are the calculated densities of states. Our calculated electron effective masses of 1.18, 0.63, and 0.73 mo in the {\Gamma}-X, {\Gamma}-R, and {\Gamma}-W directions, respectively, show the highly anisotropic nature of this material.Comment: 13 Pages, 4 Figures, and 2 Table

Re-examining the electronic structure of germanium: A first-principle study

We report results from an efficient, robust, ab-initio method for self-consistent calculations of electronic and structural properties of Ge. Our non-relativistic calculations employed a generalized gradient approximation (GGA) potential and the linear combination of atomic orbitals (LCAO) formalism. The distinctive feature of our computations stem from the use of Bagayoko-Zhao-Williams-Ekuma-Franklin (BZW-EF) method. Our results are in agreement with experimental ones where the latter are available. In particular, our theoretical, indirect band gap of 0.65 eV, at the experimental lattice constant of 5.66 \AA{}, is in excellent agreement with experiment. Our predicted, equilibrium lattice constant is 5.63 \AA{}, with a corresponding indirect band gap of 0.65 eV and a bulk modulus of 80 GPa. We also calculated the effective masses in various directions with respect to the $\Gamma$ point.Comment: 10 Pages, 3 Figures, and 1 tabl

Local Density Approximation Description of Electronic Properties of Wurtzite Cadmium Sulfide (w-CdS)

We present calculated, electronic and related properties of wurtzite cadmium sulfide (w-CdS). Our ab-initio, non-relativistic calculations employed a local density functional approximation (LDA) potential and the linear combination of atomic orbitals (LCAO). Following the Bagayoko, Zhao, and Williams (BZW) method, we solved self-consistently both the Kohn-Sham equation and the equation giving the ground state density in terms of the wave functions of the occupied states. Our calculated, direct band gap of 2.47 eV, at the point, is in excellent agreement with experiment. So are the calculated density of states and the electron effective mass. In particular, our results reproduce the peaks in the conduction band density of states, within the experimental uncertainties.Comment: 22 Pages 4 Figure