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Electronic structures of double perovskites Ba 2 MnMO 6 (M = W and Re) from first‐principles studies
Author(s) -
Cheng J.,
Yang Z. Q.
Publication year - 2006
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.200541381
Subject(s) - ferrimagnetism , antiferromagnetism , condensed matter physics , electronic band structure , electronic structure , barium , ionic bonding , band gap , coulomb , chemistry , ion , materials science , physics , magnetization , inorganic chemistry , magnetic field , electron , organic chemistry , quantum mechanics
The electronic structures of double perovskites Ba 2 MnWO 6 and Ba 2 MnReO 6 are studied by using first‐principles linear muffin‐tin orbital method. The ground magnetic phases for the two compounds are found to be antiferromagnetic and ferrimagnetic, respectively, in agreement with experimental results. Barium atoms in both of the compounds show obvious ionic characters while very strong hybridizations are found among the states of Mn 3d–O 2p–W(Re) 5d. Metallic band structure is obtained for Ba 2 MnReO 6 even though on‐site Coulomb interaction (LSDA+ U method) is considered for Mn 3d and Re 5d states. A finite energy gap appears in the compound only when spin–orbital coupling on Re ions is also taken into account. This semiconducting band structure can explain well the curve of resistivity versus temperature observed in experiment for ferrimagnetic Ba 2 MnReO 6 . (© 2006 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)