Electronic structure and x-ray magnetic circular dichroism in the Mn3CuN perovskite

Abstract

The electronic and magnetic structures of Mn 3 CuN are investigated theoretically from first principles using the fully relativistic Dirac LMTO band structure method. Mn 3 CuN possesses a magnetic phase transition at T C = 143 K from a high temperature paramagnetic phase to a low temperature ferromagnetic one with a noncollinear magnetic structure. The transition is accompanied by a structural change from the cubic to the tetragonal lattice. In low temperature phase two Cu moments and two Mn moments (Mn 2 and Mn 3 ) ferromagnetically align along the c axis while other four Mn 1 magnetic moments are canted from the c axis to [111] direction by angle = 76.2. The x-ray absorption spectra and x-ray magnetic circular dichroism (XMCD) spectra of Mn 3 CuN are investigated theoretically from first principles. The origin of the XMCD spectra in the Mn 3 CuN compound is examined. The calculated results are compared with the experimental data.

Electronic structure and X-ray magnetic circular dichroism in the MAX phases T2AlC (T = Ti and Cr) from first principles

“…Since the dominant magnetic excitations at low temperatures are spin waves which are noncollinear by nature, it is possible to determine the magnon spectra and ultimately the Curie temperature from first principles [58][59][60][61][62]. The noncollinear magnetic configurations were investigated in the Heusler alloys Ni 2 MnGa, Ni 2 MnAl [50], IrMnAl [63], Mn 3 ZnC [64] and Mn 3 CuN [65]. The total energies for different spin spirals were calculated and the ground-state magnetic structures were identified.…”