Physical properties of the tetragonal CuMnAs: A first-principles study

0482163 - FZÚ 2018 RIV US eng J - Journal Article
Máca, František - Kudrnovský, Josef - Drchal, Václav - Carva, K. - Baláž, P. - Turek, I.
Physical properties of the tetragonal CuMnAs: A first-principles study.
Physical Review B. Roč. 96, č. 9 (2017), s. 1-8, č. článku 094406. ISSN 2469-9950. E-ISSN 2469-9969
R&D Projects: GA ČR GB14-37427G
Grant - others:GA MŠk(CZ) LM2015042
Institutional support: RVO:68378271
Keywords : first-principles calculations * defects * CuMnAs * transport properties
OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
Impact factor: 3.813, year: 2017

Physical properties of the antiferromagnetic (AFM) CuMnAs alloy with tetragonal structure, promising for the AFM spintronics, are studied from first principles. First we investigate the structure parameters. Further the formation energies of possible defects for the experimentally prepared lattice structure are estimated. We find that the interactions of the growing thin film with the substrate as well as the electron correlations are important for the phase stability while the effect of defects is weak. We calculate transport properties for systems with defects of low formation energies and finally estimate the Neel temperature of the AFM-CuMnAs alloy using the Monte Carlo approach.

Permanent Link: http://hdl.handle.net/11104/0277558