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First‐principles calculations on the energetics, electronic structures and magnetism of SrFeO 2
Author(s) -
Huang Wen Lai
Publication year - 2009
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.21283
Subject(s) - magnetism , magnetic moment , pseudopotential , antiferromagnetism , condensed matter physics , density functional theory , atomic orbital , chemistry , ground state , plane wave , crystal field theory , electronic structure , vacancy defect , physics , atomic physics , quantum mechanics , computational chemistry , ion , electron
The electronic and magnetic properties of SrFeO 2 with different magnetic configurations have been calculated via the plane‐wave pseudopotential density functional theory method, using the experimental lattice parameters. The results give an antiferromagnetic ground state for SrFeO 2 with an absolute magnetic moment agreeing very well with the experimental report. In comparison with the counterparts whose magnetic moments are parallel to the c axis, the structures with spin moments parallel to the a (or b ) axis exhibit no observable preference in total energy, but show different density distributions of the Fe 3 d x 2 − y 2and Fe 3 d z 2states. The square‐planar crystal field splits the Fe 3 d orbitals into a high‐level d x 2 − y 2, a low d z 2, and intermediate d xy and d xz or d yz components. The exchange splitting is larger than the crystal‐field splitting, resulting in the high‐spin Fe 3d states. Referred to the triplet O 2 , the O‐vacancy formation energy from SrFeO 3 to SrFeO 2 has been deduced as well, along with its dependence on the temperature and O 2 partial pressure. © 2009 Wiley Periodicals, Inc. J Comput Chem 2009