Abstract
Based on first-principle calculations, the magnetic properties and ferromagnetic origins of Ca(Zn, Cr)2As2 systems with and without vacancy were investigated. The Cr-doped CaZn2As2 systems were magnetic, and eight Ca8(Zn14Cr2)As16 configurations in terms of distances between Cr pairs preferred ferromagnetic state. The magnetic moments mostly came from the Cr-3d states strongly hybridized with the As-4p states around the Fermi level. Compared with the Ca8(Zn14Cr2)As16 system, the ferromagnetic state of p-type Ca8(Zn14Cr2)As16 with a VCa or VZn system was more stable. The ferromagnetic stability of n-type Ca8(Zn14Cr2)As16 with VAs was reduced. These calculated results could provide theoretical guidance for further experimental research.
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