Electronic structure and magnetism inBaMn2As2andBaMn2Sb2

2009/01/15 by J. an, Jiming An, Athena S. Sefat +5 · 2 citations
Chemistry · Materials Science · Physics and Astronomy · #Antiferromagnetism #Chemistry #Condensed matter physics #Context (archaeology) #Crystallography #Electronic structure #Geology #Iron-based superconductors research #Magnetic moment #Magnetism #Materials science #Physics #Physics of Superconductivity and Magnetism #Pnictogen #Rare-earth and actinide compounds #Superconductivity #cond-mat.mtrl-sci

paper · pdf · doi:10.1103/physrevb.79.075120

published as Physical Review B 79, 075120 (2009).

arxiv created 2009/01/15 · openalex publication_date 2009/02/25 · arxiv updated 2009/12/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05

Abstract

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 d⁵ 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)₂As₂.

Citations

• Generalized Gradient Approximation Made Simple
• Phase transitions in LaFeAsO: Structural, magnetic, elastic, and transport properties, heat capacity and Mössbauer spectra
• Large Seebeck coefficients in iron‐oxypnictides: a new route towards n‐type thermoelectric materials
• Density functional study ofBaNi2As2: Electronic structure, phonons, and electron-phonon superconductivity
• BoltzTraP. A code for calculating band-structure dependent quantities
• Superconductivity at 22 K in Co-DopedBaFe2As2Crystals
• Superconductivity at 38 K in the Iron Arsenide(Ba1−xKx)Fe2As2

Cited by

• Bulk synthesis of iron-based superconductors
• Properties of binary transition-metal arsenides (TAs)