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Metals 2014, 4(3), 455-464;

Electronic Structure and Maximum Energy Product of MnBi

Department of Electrical and Computer Engineering and MINT Center, the University of Alabama, Tuscaloosa, AL 35487, USA
Department of Physics & Astronomy and Center for Computational Sciences, Mississippi State University, Mississippi State, MS 39792, USA
Korea Institute of Materials Science, Changwon, Kyungsangnam-do 642-831, Korea
Author to whom correspondence should be addressed.
Received: 30 June 2014 / Revised: 20 August 2014 / Accepted: 21 August 2014 / Published: 29 August 2014
(This article belongs to the Special Issue Manganese-based Permanent Magnets)
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We have performed first-principles calculations to obtain magnetic moment, magnetocrystalline anisotropy energy (MAE), i.e., the magnetic crystalline anisotropy constant (K), and the Curie temperature (Tc) of low temperature phase (LTP) MnBi and also estimated the maximum energy product (BH)max at elevated temperatures. The full-potential linearized augmented plane wave (FPLAPW) method, based on density functional theory (DFT) within the local spin density approximation (LSDA), was used to calculate the electronic structure of LPM MnBi. The Tc was calculated by the mean field theory. The calculated magnetic moment, MAE, and Tc are 3.63 μB/f.u. (formula unit) (79 emu/g or 714 emu/cm3), −0.163 meV/u.c. (or K = −0.275 × 106 J/m3) and 711 K, respectively. The (BH)max at the elevated temperatures was estimated by combining experimental coercivity (Hci) and the temperature dependence of magnetization (Ms(T)). The (BH)max is 17.7 MGOe at 300 K, which is in good agreement with the experimental result for directionally-solidified LTP MnBi (17 MGOe). In addition, a study of electron density maps and the lattice constant c/a ratio dependence of the magnetic moment suggested that doping of a third element into interstitial sites of LTP MnBi can increase the Ms. View Full-Text
Keywords: MnBi; permanent magnet; first-principles calculation; magnetization; anisotropy constant; maximum energy product MnBi; permanent magnet; first-principles calculation; magnetization; anisotropy constant; maximum energy product

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Park, J.; Hong, Y.-K.; Lee, J.; Lee, W.; Kim, S.-G.; Choi, C.-J. Electronic Structure and Maximum Energy Product of MnBi. Metals 2014, 4, 455-464.

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