Electronic structure and Magnetism in BaMn$_2$As$_2$ and BaMn$_2$Sb$_2$

We study the properties of ThCr $_{2}$ Si $_{2}$ structure BaMn $_{2}$ As $_{2}$ and BaMn $_{2}$ Sb $_{2}$ using density functional calculations of the electronic and magnetic as well experimental measurements on single crystal samples of BaMn $_{2}$ As $_{2}$ . These materials are local moment magnets with moderate band gap antiferromagnetic semiconducting ground states. The electronic structures show substantial Mn - pnictogen hybridization, which stabilizes an intermediate spin configuration for the nominally $d^{5}$ Mn. The results are discussed in the context of possible thermoelectric applications and the relationship with the corresponding iron / cobalt / nickel compounds Ba(Fe,Co,Ni) $_{2}$ As $_{2}$ .

Electronic structure and Magnetism in BaMn $_{2}$ As $_{2}$ and BaMn $_{2}$ Sb $_{2}$

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Electronic structure and Magnetism in BaMn $_{2}$ As $_{2}$ and BaMn $_{2}$ Sb $_{2}$

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Electronic structure and Magnetism in BaMn22​As22​ and BaMn22​Sb22​

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Electronic structure and Magnetism in BaMn22​As22​ and BaMn22​Sb22​

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Electronic structure and Magnetism in BaMn $_{2}$ As $_{2}$ and BaMn $_{2}$ Sb $_{2}$

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Electronic structure and Magnetism in BaMn $_{2}$ As $_{2}$ and BaMn $_{2}$ Sb $_{2}$

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