Electronic structure and magnetic properties of L1(0) binary alloys
2014 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 90, no 1, 014402- p.Article in journal (Refereed) Published
We present a systematic study of the magnetic properties of L1(0) binary alloys FeNi, CoNi, MnAl, and MnGa via two different density functional theory approaches. Our calculations show large magnetocrystalline anisotropies in the order 1 MJ/m(3) or higher for CoNi, MnAl, and MnGa, while FeNi shows a somewhat lower value in the range 0.48-0.77 MJ/m(3). Saturation magnetization values of 1.3 MA/m, 1.0 MA/m, 0.8 MA/m, and 0.9 MA/m are obtained for FeNi, CoNi, MnAl, and MnGa, respectively. Curie temperatures are evaluated via Monte Carlo simulations and show T-C = 916 K and T-C = 1130 K for FeNi and CoNi, respectively. For Mn-based compounds Mn-rich off-stoichiometric compositions are found to be important for the stability of a ferro- or ferrimagnetic ground state with T-C greater than 600 K. The effect of substitutional disorder is studied and found to decrease both magnetocrystalline anisotropies and Curie temperatures in FeNi and CoNi.
Place, publisher, year, edition, pages
2014. Vol. 90, no 1, 014402- p.
IdentifiersURN: urn:nbn:se:uu:diva-229718DOI: 10.1103/PhysRevB.90.014402ISI: 000338649700003OAI: oai:DiVA.org:uu-229718DiVA: diva2:738498