[18p-Z07-1~7] Frontier of quantum technologies based on spin physics - from quantum device to novel material researches-

[18p-Z07-3] First-principles Materials Search of Thermoelectric Magnets

〇Ryotaro Arita^1,2 (1.Univ. Tokyo, 2.RIKEN CEMS)

Keywords:ferromagnet, antiferromagnet, thermoelectric material

In this talk, I will present our recent studies on first-principles materials search of thermoelectric ferromagnets and antiferromagnets. We recently developed a scheme for high-throughput calculation of transport coefficients. Exploiting this scheme, we discovered a huge anomalous Nernst effect in the binary ferromagnets: Fe3Al and Fe3Ga. For materials search of thermoelectric antiferromagnets, accurate and efficient prediction of magnetic structure is critically important. For this problem, we recently developed a new method for magnetic structure prediction. I will show the result of its benchmark calculation.