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Coulomb‐enhanced spin–orbit coupling and semiconductor to half‐metal transition under pressure in Sr 2 CrReO 6
Author(s) -
Wang Jing,
Zu Ningning,
Wang Ying,
Wu Zhijian
Publication year - 2013
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.201307207
Subject(s) - ferrimagnetism , condensed matter physics , semiconductor , coulomb , spin–orbit interaction , coupling (piping) , transition metal , spin (aerodynamics) , orbit (dynamics) , materials science , band gap , electron , physics , chemistry , magnetic field , magnetization , thermodynamics , quantum mechanics , metallurgy , biochemistry , aerospace engineering , engineering , catalysis , optoelectronics
Abstract Ordered Sr 2 CrReO 6 has been synthesized recently. It is measured to be ferrimagnetic semiconductor, in contrary to the previous reports of metallic properties. To solve the discrepancy, we have investigated the compound by using the density functional theory. The semiconducting behavior is reproduced by including the electron correlation and spin–orbit coupling simultaneously. The calculated band gap is 0.22 eV, close to the experimental value of 0.21 eV. A large orbital moment of 0.69 µ B is found for Re, which is caused by the Coulomb‐enhanced spin–orbit coupling. By applying pressure, a semiconductor to half‐metal transition is observed through 5% volume compression.(© 2013 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)