Density functionals and half-metalicity in La2/3Sr1/3MnO3

Details Density functionals and half-metalicity in La2/3Sr1/3MnO3 Density functionals and half-metalicity in La2/3Sr1/3MnO3

2005-11-17

arxiv.org/abs/cond-mat/0511432v1

Physics

Condensed Matter

Materials Science

5 pages, 3 Encapsulated Postscript figures. Submitted to the Proceedings of TNT 2005, Oviedo, Spain

Scientific paper

10.1002/pssa.200566183

The electronic structure and equilibrium geometry of La2/3Sr1/3MnO3 are studied theoretically by means of density functional calculations. The doping is treated by introducing holes and a compensating jellium background. The results for the local density approximation (LDA) agree with previous LDA calculations, with an equilibrium volume 5.3% too small and with both majority and minority spin states present at the Fermi level for the relaxed system. The generalised gradient approximation (GGA) offers a qualitatively improved description of the system, with a more realistic volume, and a half-metallic behaviour for the relaxed structure, which enables studies needing theoretical relaxation.The ideal MnO2-terminated (001) surface is then described with explicit doping.

Affiliated with

Also associated with

No associations

Rating

Density functionals and half-metalicity in La2/3Sr1/3MnO3 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 Density functionals and half-metalicity in La2/3Sr1/3MnO3, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Density functionals and half-metalicity in La2/3Sr1/3MnO3 will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-588783