4 papers · 1 filter
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…
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…
First-principles calculations for Fe impurities in KNbO3
A. V. Postnikov, A. I. Poteryaev, G. Borstel
Nb-substituting Fe impurity in KNbO3 is studied in first-principles supercell calculations by the linear muffin-tin orbital method. Possible ways to account for the impurity charge…
Refined Geometry and Frozen Phonons in KNbO3
A. V. Postnikov, G. Borstel
In order to arrive at ultimately accurate results available with the LMTO method in the local density approximation, the stability of full-potential LMTO predictions for off-center…