Designing a fully-compensated half-metallic ferrimagnet
Mn-Ru-Ga phase search

Mario Zic, Karsten Rode, Naganivetha Thiyagarajah, Yong-Chang Lau, Davide Betto, J.M.D. Coey, Stefano Sanvito, Kerry J. O'Shea, Ciaran A. Ferguson, Donald A. MacLaren and
Thomas Archer

This database is a small part of our materials database. Here we present our data on secondary phases in the Mn-Ru-Ga system, presented in our recent paper.

Abstract

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 necessary, 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.

Here we provide the data from our high-throughput investigation

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A dump of the mysql MRG database is provided here.

--- Created by Thomas Archer, Trinity College, Dublin ---