Spin Density Functional Based Search for Half-Metallic Antiferromagnets

Details Spin Density Functional Based Search for Half-Metallic Antiferromagnets Spin Density Functional Based Search for Half-Metallic Antiferromagnets

1997-09-08

arxiv.org/abs/cond-mat/9709100v1

Physics

Condensed Matter

Materials Science

7 postscript two-column pages, incl. 4 figures and 1 table

Scientific paper

10.1103/PhysRevB.57.10613

We present results based on local spin density calculations of a computational search for half-metallic (HM) antiferromagnetic (AFM) materials within the class of double perovskite structure oxides LaM'M''O3 that incorporate open shell 3d (or 4d) transition metal ions M', M''. The pairs M'M'' = MnCo, CrFe, CrRu, CrNi, MnV, and VCu are studied. La2VMnO6 is the most promising candidate, with the HM AFM phase more stable by 0.17 eV/cell than the ferromagnetic phase. La2VCuO6 is another promising possibility, but due to S=1/2 ions quantum fluctuations my play an important role in determining the ground state magnetic and electronic structure. This study indicates that HM AFM materials should not be prohibitively difficult to find.

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