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.Comment: 4 pages, 5 figure
