Tetragonal CuMnAs alloy: Role of defects

JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS

卷:474

Article; Proceedings Paper

Maca, F.¹  Kudrnovsky, J.¹  Balaz, P.^2,3  Drchal, V.¹  Carva, K.²  Turek, I.² 

[1] Inst Phys ASCR, Slovance 2, CZ-18221 Prague 8, Czech Republic

[2] Charles Univ Prague, Fac Math & Phys, Dept Condensed Matter Phys, Ke Karlovu 5, CZ-12116 Prague 2, Czech Republic

[3] VSB Tech Univ Ostrava, IT4Innovat Ctr, 17 Listopadu 15, CZ-70833 Ostrava, Czech Republic

关键词: Antiferromagnetics;    Defects;    Transport;    Ab initio calculations;    Monte Carlo simulations;   

DOI  :  10.1016/j.jmmm.2018.10.145

来源: Elsevier

【 摘 要 】

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 Cum 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 Neel temperatures by using the Monte Carlo approach. A good agreement with experiment was obtained.

【 授权许可】

Free