Spin-density-functional-based search for half-metallic antiferromagnets

Warren E. Pickett
Phys. Rev. B 57, 10613 – Published 1 May 1998
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Abstract

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 LaMMO3 that incorporate open-shell 3d (or 4d) transition-metal ions M,M. The pairs MM=MnCo, CrFe, CrRu, CrNi, MnV, and VCu are studied. Three HM AFM results are found for the (fixed) cubic double perovskite structure. This work provides the first viable candidates for this unusual magnetic phase. 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, because V4+ and Cu2+ are spin-half ions, quantum fluctuations may 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.

  • Received 10 September 1997

DOI:https://doi.org/10.1103/PhysRevB.57.10613

©1998 American Physical Society

Authors & Affiliations

Warren E. Pickett*

  • Naval Research Laboratory, Washington D.C. 20375-5345

  • *Permanent address: Department of Physics, University of California, Davis, CA 95616-8677. Electronic address: pickett@physics.ucdavis.edu

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Issue

Vol. 57, Iss. 17 — 1 May 1998

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