New diluted magnetic semiconductor (BaK)(ZnMn)2As2: Electronic structure and magnetic properties

•With the increasing of Mn concentration, the non-magnetic system transfers to ferromagnetic.•Too much Mn leads the inverse transformation of ferromagnetism to antiferromagnetism.•With the increasing of K concentration, the non-magnetic system becomes ferromagnetic.•Too much K leads the decreasing o...

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Bibliographic Details
Published in:Computational materials science 2015-02, Vol.98, p.93-98
Main Authors: Tao, H.L., Lin, L., Zhang, Z.H., He, M., Song, B.
Format: Article
Language:English
Subjects:
(BaK)(ZnMn)2As2
Dilution
Doping
Electronic structure
Ferromagnetism
First-principles calculations
Joining
Magnetic properties
Magnetic semiconductors
Manganese
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Summary:•With the increasing of Mn concentration, the non-magnetic system transfers to ferromagnetic.•Too much Mn leads the inverse transformation of ferromagnetism to antiferromagnetism.•With the increasing of K concentration, the non-magnetic system becomes ferromagnetic.•Too much K leads the decreasing of the magnetic moments.•The p–d coupling interaction was proposed as the origin of ferromagnetic. The electronic structures and magnetic properties of a new diluted magnetic semiconductor (BaK)(ZnMn)2As2 have been investigated using first-principles calculations. In this system, charges are doped via off-stoichiometry of (Ba2+,K+) substitutions, while spins by the isovalent (Zn2+,Mn2+) substitutions. The dependence of magnetic properties on Mn and K concentrations were studied and the optimized configuration was consistent with the experimental results. Our work demonstrated the key roles of the Mn doping and K doping in the developing of ferromagnetism and p–d coupling interaction was proposed as the origin of ferromagnetic coupling in this diluted magnetic semiconductor.
ISSN:0927-0256
1879-0801
DOI:10.1016/j.commatsci.2014.10.018