2015/11/26 by Mario Zic, Karsten Rode, Naganivetha Thiyagarajah +8 · 1 citation
Physics and Astronomy · #cond-mat.mtrl-sci
paper · pdf · doi:10.1103/physrevb.93.140202
5 pages + 4 pages supplementary material
arxiv created 2015/11/26 · arxiv updated 2016/04/20
Recent experimental work on Mn2RuxGa demonstrates its potential as a compensated ferrimagnetic half-metal (CFHM).Here we present a set of high-throughput ab initio density functional theory calculations and detailed experimental characterisation, that enable us to correctly describe the nominal Mn2RuxGa thin films, in particular with regard to site-disorder and defects. We then construct models that accurately capture all the key features of the Mn-Ru-Ga system, including magnetic compensation and the spin gap at the Fermi level. We find that electronic doping is neccessary, which is achieved with a Mn/Ga ratio smaller than two. Our study shows how composition and substrate-induced biaxial strain can be combined to design the first room-temperature CFHM.