Magnetic properties for the transition-metal aluminides XAl2 (X=V, Cr, Mn, and Co): A ?rst-principles study

• 1、Department of Physics, Tsinghua University
• 2、School of Physics Science and Technology, Central South University

Abstract：We have investigated the magnetic properties of the transition-metal aluminides XAl2 (X=V, Cr, Mn, and Co) in the MoSi2 type structure by ?rst-principles calculations. In the GGA+U calculations, we predict VAl2 and CoAl2 to be half-metallic ferromagnets. The transition-metal aluminides alloys, such as (CrFe)0.5Al2 and (MnFe)0.5Al2, obtained by substitution of half of the transition-metal atoms by other transition-metal atoms are nearly half-metals with high spin polarizations at the Fermi level. The density of states of these materials exhibit the features of a spin-up gap or a spin-down gap at the Fermi level. The total magnetic moments for these half-metals are integers and obey the Slater-Pauling rule of scaling linearly with the total number of the valence electrons in the unit cell in the form of Mt=Nt-28(or Mt=28-Nt). CrAl2 and MnAl2 are antiferromagnets, but their ferromagnetic spin con?gurations also show half-metallicity.

keywords： Condensed matter Physics Transition-metal aluminide Half-metal Magnetic properties First-principles calculation.

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