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

Abstract

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${}_2$.

References in corpus (8)

• Superconductivity at 38 K in the iron arsenide (Ba1-xKx)Fe2As2
• LaFeAsO${}_{1-x}$F${}_x$: A low carrier density superconductor near itinerant magnetism
• Electronic Structure and Doping in BaFe${}_2$As${}_2$ and LiFeAs: Density Functional Calculations
• First Order Phase Transition and Superconductivity in BaNi2As2 Single Crystals
• Renormalized behavior and proximity to a magnetic quantum critical point in BaCo${}_2$As${}_2$
• Density functional study of BaNi${}_2$As${}_2$: Electronic structure, phonons and electron-phonon superconductivity
• Superconductivity above 50 K in Tb${}_{1-x}$Th${}_x$FeAsO
• Large Seebeck coefficients in Iron-oxypnictides : a new route towards n-type thermoelectric materials

Cited by in corpus (3)

• Electronic Structure of Fe-Based Superconductors
• Itinerant antiferromagnetism in BaCr${}_2$As${}_2$
• Electronic structure of BaCu${}_2$As${}_2$ and SrCu${}_2$As${}_2$: sp-band metals