First-principles calculations for Fe impurities in KNbO3

Details First-principles calculations for Fe impurities in KNbO3 First-principles calculations for Fe impurities in KNbO3

1997-05-14

arxiv.org/abs/cond-mat/9705130v1

Ferroelectrics 206-207 (1998) 69

Physics

Condensed Matter

Materials Science

9 pages, including 2 postscript figures

Scientific paper

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.

Affiliated with

Also associated with

No associations

Rating

First-principles calculations for Fe impurities in KNbO3 does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with First-principles calculations for Fe impurities in KNbO3, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and First-principles calculations for Fe impurities in KNbO3 will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-266723