Tetragonal CuMnAs alloy: role of defects

0521294 - FZÚ 2020 RIV NL eng J - Journal Article
Máca, František - Kudrnovský, Josef - Baláž, P. - Drchal, Václav - Carva, K. - Turek, I.
Tetragonal CuMnAs alloy: role of defects.
Journal of Magnetism and Magnetic Materials. Roč. 474, Mar (2019), s. 467-471. ISSN 0304-8853. E-ISSN 1873-4766
R&D Projects: GA ČR GB14-37427G
Institutional support: RVO:68378271
Keywords : antiferromagnetics * defects * transport * ab initio calculations * Monte Carlo simulations
OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
Impact factor: 2.717, year: 2019
Method of publishing: Limited access
https://doi.org/10.1016/j.jmmm.2018.10.145

The antiferromagnetic (AFM) CuMnAs alloy with tetragonal structure is a promising material for the AFM spintronics. The resistivity measurements indicate the presence of defects. We confirmed vacancies on Mn or Cu sublattices and MnCu and CuMn antisites as most probable defects in CuMnAs by our new ab initio total energy calculations. We have estimated resistivities of possible defect types as well as resistivities of samples for which the X-ray structural analysis is available. In the latter case we have found that samples with Cu- and Mn-vacancies with low formation energies have also resistivities which agree well with the experiment. Finally, we have also calculated exchange interactions and estimated the Néel temperatures by using the Monte Carlo approach. A good agreement with experiment was obtained.

Permanent Link: http://hdl.handle.net/11104/0305925