Abstract
Electronic structure and magnetic properties for MnRhP have been studied from a first-principles density functional calculation. The calculated lattice constants, a = 6.228 Å and c = 3.571 Å, are in good agreement with the experimental values of a = 6.223 Å and c = 3.585 Å. The calculated moment of Mn is 3.1 μB/atom, resulting in a total moment of 3.0 μB/atom due to small moments induced at Rh and P sites. The magnetic moment of Mn decreases with unit cell size. The exchange interactions are dominated by positive Mn-Mn exchange coupling (JMn−Mn), implying a stable ferromagnetic ordering in Mn sublattice. In particular, JMn−Mn shows a maximum value (1.5 mRy) at the the optimized unit cell size. The structural distortion or unit cell size change will affect JMn−Mn, which is intimately related to the magneto-elastic and magneto-caloric effect.
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