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cond-mat.mtrl-sci1997
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…
cond-mat.mtrl-sci1997
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…