4d electronic and magnetic characteristics in postperovskite CaRuO3
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AbstractThe magnetic and electronic properties of postperovskite CaRuO3 are investigated by performing the first-principles calculation based on generalized gradient approximation plus parameter U method. A Mott-Hubbard insulating ground state with low spin Ru4+ is found, and the A-type antiferromagnetic (AFM) spin ordering is preferred. Ru4+ ions exhibit the spatially anisotropic exchange with the exchange in a-b plane weaker than that along c direction. The large Jahn-Teller distortion lowers the energy of d(z)2 orbital, leading to the stabilization of low spin Ru4+ and ferromagnetic (FM) orbital ordering. The transitions of metal-insulator and FM-AFM-FM depend on the Hubbard parameter U. (C) 2010 American Institute of Physics. [doi:10.1063/1.3360344]
All Author(s) ListZhong GH, Li YL, Liu Z, Lin HQ
Name of Conference11th Joint MMM-Intermag Conference
Start Date of Conference18/01/2010
End Date of Conference22/01/2010
Place of ConferenceWashington
Journal nameJournal of Applied Physics
Volume Number107
Issue Number9
LanguagesEnglish-United Kingdom
Web of Science Subject CategoriesPhysics; Physics, Applied; PHYSICS, APPLIED

Last updated on 2022-17-01 at 00:07