First-principles calculations for Fe impurities in KNbO3

A. V. Postnikov, A. I. Poteryaev, G. Borstel

Research output: Contribution to journalConference articlepeer-review

17 Citations (Scopus)


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 compensation are discussed. Calculations are done in the local density approximation (LDA) and, for better description of Coulomb correlation effects within the localized impurity states, also in the LDA+U scheme. The achievements and problems encountered in both approaches are analyzed. It is found that the impurity possess either a low-spin configuration (with 0 or 1 compensating electron), or a high-spin configuration (with 2 or 3 compensating electrons), the latter two apparently corresponding to practically relevant rechargeable impurity states.

Original languageEnglish
Pages (from-to)69-78
Number of pages10
Issue number1 -4; 1-2
Publication statusPublished - 1998
Externally publishedYes
EventProceedings of the 1997 Williamsburg Workshop on Ferroelectrics - Williamsburg, VA, USA
Duration: 2 Feb 19975 Feb 1997


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