172 citations · 664 across the 9 of their papers we have counts for
9 papers
Ab initio calculations of the atomic and electronic structure of CaTiO3 (001) and (011) surfaces
R. I. Eglitis, David Vanderbilt
We present the results of calculations of surface relaxations, energetics, and bonding properties for CaTiO3 (001) and (011) surfaces using a hybrid B3PW description of exchange an…
Ab initio calculations of BaTiO3 and PbTiO3 (001) and (011) surface structure
R. I. Eglitis, David Vanderbilt
We present and discuss the results of calculations of surface relaxations and rumplings for the (001) and (011) surfaces of BaTiO3 and PbTiO3, using a hybrid B3PW description of ex…
Theory of bound polarons in oxide compounds
J. T. Devreese, V. M. Fomin, E. P. Pokatilov +3
We present a multilateral theoretical study of bound polarons in oxide compounds MgO and α-Al_2O_3 (corundum). A continuum theory at arbitrary electron-phonon coupling is used for…
First-principles and semi-empirical calculations for bound hole polarons in KNbO3
E. A. Kotomin, R. I. Eglitis, A. V. Postnikov +2
The ab initio linear muffin-tin-orbital (LMTO) formalism and the semi-empirical method of the Intermediate Neglect of the Differential Overlap (INDO) based on the Hartree-Fock form…
Computer simulations of defects in perovskite KNbO3 crystals
R. I. Eglitis, E. A. Kotomin, A. V. Postnikov +3
An ab initio LMTO approach and semi-empirical quantum chemical INDO method have been used for supercell calculations of basic point defects - F-type centers and hole polarons bound…
First-principles and semiempirical Hartree-Fock calculations for F centers in KNbO3 and Li impurities in KTaO3
R. I. Eglitis, E. A. Kotomin, A. V. Postnikov +2
The LMTO method based on the density-functional theory and the semi-empirical INDO method based on the Hartree--Fock formalism are used for the supercell study of the F centers in…