|Title||Anomalous magneto-structural behavior of MnBi explained: A path towards an improved permanent magnet|
|Publication Type||Journal Article|
|Year of Publication||2014|
|Authors||Zarkevich, NA, Wang, LL, Johnson, DD|
|Type of Article||Article|
|Keywords||bi, crystal-structure, electronic-structure, energy, full-potential calculations, intermetallic compound, manganese, neutron diffraction, phase, sb|
Low-temperature MnBi (hexagonal NiAs phase) exhibits anomalies in the lattice constants (a, c) and bulk elastic modulus (B) below 100 K, spin reorientation and magnetic susceptibility maximum near 90 K, and, importantly for high-temperature magnetic applications, an increasing coercivity (unique to MnBi) above 180 K. We calculate the total energy and magneto-anisotropy energy (MAE) versus (a, c) using DFT+U methods. We reproduce and explain all the above anomalies. We predict that coercivity and MAE increase due to increasing a, suggesting means to improve MnBi permanent magnets. (C) 2014 Author(s).
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