Journal
PHYSICS LETTERS A
Volume 376, Issue 3, Pages 179-184Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.physleta.2011.08.018
Keywords
First-principles calculation; Lithium metal borate; Magnetism; Electronic structure
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Funding
- NSFC through NSFC Committee of China [50772039, 10704025]
- Science and Technology Bureau of the Guangdong Government [S2011020000521]
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We present a first-principles calculation for the structural, magnetic, and electronic properties of LiMBO3 (M = Mn, Fe, Co). Along the [0 0 1] direction, transition metals shows antiferromagnetic coupling in LiMBO3 of both hexagonal and monoclinic lattices. The calculated magnetic moment of 5 mu(B) per formula unit is close to the experimental value. These compounds are semiconductors with band gap of 0.4-2 eV, and with average intercalation voltages of 2-4.8 V. (C) 2011 Elsevier B.V. All rights reserved.
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