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First‐principle investigations of the peculiar magnetic behavior of Sr 2 FeOsO 6
Author(s) -
Wang Jing,
Zu Ningning,
Hao Xianfeng,
Xu Yuanhui,
Li Zhiping,
Wu Zhijian,
Gao Faming
Publication year - 2014
Publication title -
physica status solidi (rrl) – rapid research letters
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.786
H-Index - 68
eISSN - 1862-6270
pISSN - 1862-6254
DOI - 10.1002/pssr.201409287
Subject(s) - antiferromagnetism , condensed matter physics , frustration , physics , spin (aerodynamics) , materials science , thermodynamics
Structural, electronic and magnetic properties of Sr 2 FeOsO 6 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.(© 2014 WILEY‐VCH Verlag GmbH &Co. KGaA, Weinheim)