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Showing 1998 · cond-mat.mtrl-sciShow all
3 papers · 2 filters
cond-mat.mtrl-sci1998
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…
cond-mat.mtrl-sci1998★ 90 cited
Applications of the generalized gradient approximation to ferroelectric perovskites
S. Tinte, M. G. Stachiotti, C. O. Rodriguez +2
The Perdew-Burke-Ernzerhof generalized gradient approximation to the density functional theory is tested with respect to sensitivity to the choice of the value of the parameter …
cond-mat.mtrl-sci1998
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…