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

an, J.; Sefat, A. S.; Singh, D. J.; Du, M. H.

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

Authors

Description

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$_2$.