Full-potential KKR calculations for MgO and divalent impurities in MgO

Abstract

We present a detailed investigation of bulk properties of MgO and lattice relaxations around divalent impurities in MgO by means of the full-potential Korringa-Kohn-Rostoker Green's function method. The local-density approximation and the perturbative generalized gradient corrections are used to calculate the lattice constant and bulk modulus of MgO. We obtain a very good description of the ground properties of MgO. Lattice relaxations around divalent impurities in MgO are determined using an ionic version of the Hellmann-Feynman theorem.

Electronic structure and optical properties of In doped SrTiO3/MgO(001)

“…Table 1 lists the calculated and experimental lattice constants, bulk modulus, and band gaps for bulk form of SrTiO 3 and MgO. Note that our results agree well with the experimental and other theoretical values [28][29][30][31][32][33][34][35][36][37][38] for both lattice constants and bulk modulus. Our calculated band gaps are less than the experimental values, which is typical for LDA calculations.…”

CO adsorption on Ni, Pd, Cu and Ag deposited on MgO, CaO, SrO and BaO: Density functional calculations

“…E(i) S.M.CO is the energy required to separate three subsystems without changing their geometrical parameters. This energy can be decomposed into three pairwise components and a non-additive term nadd EðiÞ S::M::CO ¼ EðiÞ S::M þ EðiÞ S::CO þ EðiÞ M::CO þ nadd (2) where EðiÞ A::…”

“…It is a commonly employed substrate for epitaxial growth of multilayers and clusters [1,2]. Surface defects make it useful as a heterogeneous catalyst [3,4].…”

Metal impurities in an oxide: Ab initiostudy of electronic and structural properties of Cd in rutileTiO2

“…5,6 However, on systems with impurities, very few calculations have been performed and the state-of-the-art is far from being routinely in this field. 7,8,9,10,11,12,13,14,15 The first fully selfconsistent ab initio determination of the EFG tensor at an impurity site (Cd) in an oxide (TiO 2 ) has recently been reported 16 . In that work we performed a FLAPW calculation of the relaxations introduced by the impurity and studied their interplay with the electronic structure of the system, predicting highly anisotropic relaxations of the nearest neighbors of the impurity and a drastic change in the orientation of the principal component of the EFG tensor.…”