Electronic structure and magnetic properties in $T_2\text{AlB}_2$ ($T$ = Fe, Mn, Cr, Co, and Ni) and their alloys

Liqin Ke; Bruce N. Harmon; Matthew J. Kramer

doi:10.1103/PhysRevB.95.104427

paper

Electronic structure and magnetic properties in $T_{2} AlB_{2}$ ( $T$ = Fe, Mn, Cr, Co, and Ni) and their alloys

arXiv:1703.04755 · doi:10.1103/PhysRevB.95.104427

Abstract

The electronic structure and intrinsic magnetic properties of $Fe_{2} AlB_{2}$ -related compounds and their alloys have been investigated using density functional theory. For $Fe_{2} AlB_{2}$ , the crystallographic $a$ axis is the easiest axis, which agrees with experiments. The magnetic ground state of $Mn_{2} AlB_{2}$ is found to be ferromagnetic in the basal $ab$ plane, but antiferromagnetic along the $c$ axis. All $3 d$ dopings considered decrease the magnetization and Curie temperature in $Fe_{2} AlB_{2}$ . Electron doping with Co or Ni has a stronger effect on the decreasing of Curie temperature in $Fe_{2} AlB_{2}$ than hole doping with Mn or Cr. However, a larger amount of Mn doping on $Fe_{2} AlB_{2}$ promotes the ferromagnetic to antiferromagnetic transition. A very anisotropic magnetoelastic effect is found in $Fe_{2} AlB_{2}$ : the magnetization has a much stronger dependence on the lattice parameter $c$ than on $a$ or $b$ , which is explained by electronic-structure features near the Fermi level. Dopings of other elements on B and Al sites are also discussed.

arXiv comment10 pages, 9 figures, accepted by Phys. Rev. B

Electronic structure and magnetic properties in $T_{2} AlB_{2}$ ( $T$ = Fe, Mn, Cr, Co, and Ni) and their alloys

Abstract

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Electronic structure and magnetic properties in T2​AlB2​ (T = Fe, Mn, Cr, Co, and Ni) and their alloys

Abstract

References in corpus (8)

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Electronic structure and magnetic properties in $T_{2} AlB_{2}$ ( $T$ = Fe, Mn, Cr, Co, and Ni) and their alloys