Evolution of ferromagnetic stability with magnetic impurity and vacancies in Cr-doped CaZn2As2 system

Materials Science and Engineering: B(2022)

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摘要
•The Ca(Zn, Cr)2As2 systems with and without vacancy were magnetic.•Eight different Ca8(Zn14Cr2)As16 configurations with different distance of Cr-Cr pairs preferred FM states.•Cr atoms provided the magnetic moment forming the Cr-As-Cr chain with the p-d hybridization coupling.•The ferromagnetic state of p-type Ca8(Zn14Cr2)As16 with a VCa or VZn system was more stable, and the ferromagnetic stability of n-type Ca8(Zn14Cr2)As16 with VAs was reduced.
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关键词
CaZn2As2,First-principles calculation,Magnetic properties,Electronic structure
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