Electronic structure and magnetism in BaMn2As2 and BaMn2Sb2

We study the properties of ThCr2Si2 structure BaMn2As2 and BaMn2Sb2 using density functional calculations of the electronic and magnetic properties as well as experimental measurements on single crystal samples of BaMn2As2. 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.