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First principles calculations on electronic structure and magnetism of (CrAs) 1 (GaAs) x ( x = 1, 3, and 5) superlattices
Author(s) -
Cha GiBeom,
Cho Sunglae,
Hong Soon C.
Publication year - 2004
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.200304585
Subject(s) - magnetism , antiferromagnetism , condensed matter physics , superlattice , ferromagnetism , magnetic moment , electronic structure , curie temperature , materials science , chemistry , physics
Recently CrAs, which has a NiAs structure in nature, was grown epitaxially in a zinc‐blende structure on a GaAs substrate and was proved to be a ferromagnetic half‐metal with Curie temperature over 400 K. In this study, we investigated zinc‐blende bulk CrAs and (CrAs) 1 (GaAs) x ( x = 1, 3, and 5) superlattices, using the full‐potential linearized augmented plane‐wave method based on local spin density approximation. Their ferromagnetic states were found to be energetically more stable, compared to their antiferromagnetic states. The magnetism and electronic structure of CrAs in the superlattices were not modified significantly from those of the bulk zinc‐blende CrAs. The calculated total magnetic moments per Cr are 3.0 μ B for all the systems, and As atoms are coupled antiferromagnetically to the Cr atoms. (© 2004 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)