Journal
PHYSICA STATUS SOLIDI-RAPID RESEARCH LETTERS
Volume 8, Issue 9, Pages 776-780Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/pssr.201409287
Keywords
spin frustration; antiferromagnetism; double perovskites; magnetic exchange interaction; first-principles calculations; Sr2FeOsO6
Funding
- National Natural Science Foundation of China [21221061, 21201148, 21303156]
- Natural Science Foundation of Hebei [B2011203121]
- China Postdoctral Science Foundation [2014M551048]
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Structural, electronic and magnetic properties of Sr2FeOsO6 have been revisited by using the first-principle calculations. Semiconducting behavior is reproduced. The band gap is 0.09 eV from generalized gradient approximation (GGA) and 0.30 eV by considering both SOC and U, a bit larger than the experimental observed 0.125 eV. In the C-type antiferromagnetic configuration, spin frustration is found by analysing the magnetic exchange parameters, explaining the experimental observed magnetic complexity. [GRAPHICS] ((c) 2014 WILEY-VCH Verlag GmbH &Co. KGaA, Weinheim)
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