Year: 2009
Type: article
Abstract: We study the properties of ${\text{ThCr}}_{2}{\text{Si}}_{2}$ structure ${\text{BaMn}}_{2}{\text{As}}_{2}$ and ${\text{BaMn}}_{2}{\text{Sb}}_{2}$ using density functional calculations of the electronic and magnetic properties as well as experimental measurements on single crystal samples of ${\text{BaMn}}_{2}{\text{As}}_{2}$. 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 $\text{Ba}{(\text{Fe},\text{Co},\text{Ni})}_{2}{\text{As}}_{2}$.
Source: Physical Review B
Authors: Jiming An, A. S. Sefat, D. J. Singh, Mao-Hua Du
Institutions: Oak Ridge National Laboratory, Wuhan University of Technology
Language: Latvian
Field: Materials Science
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W2092986583