A First-Principles Study of Heusler Alloy Cr2ZrGe
The band structures and magnetic properties of Heusler alloy Cr2ZrGe with Cu2MnAl -type have been investigated by first-principles calculations. The alloy is predicted to be close to half-metal ferromagnet. The alloy has a total magnetic moment of 3.98μB per unit cell on first-principles calculations which is in agreement with the SlaterPauling (SP) rule. The magnetic moments of Cr(A) atom and Cr(C) atom which are both much larger than that of atom Zr(C) are same. This similarity comes from similar atom coordination surroundings of Cr(A) and Cr(C) atoms in crystal structure.
L. Feng et al., "A First-Principles Study of Heusler Alloy Cr2ZrGe", Advanced Materials Research, Vol. 710, pp. 166-169, 2013