First-principles investigation of magnetic and transport properties in hole-doped shandite compounds Co3InxSn2-x S2

Abstract

Co-based shandite Co3Sn2S2 is a representative example of magnetic Weyl semimetals showing rich transport phenomena. We thoroughly investigate magnetic and transport properties of hole-doped shandites Co3InxSn2-xS2 by first-principles calculations. The calculations reproduce nonlinear reduction of anomalous Hall conductivity with doping In for Co3Sn2S2 as reported in experiments against the linearly decreased ferromagnetic moment within virtual crystal approximation. We show that a drastic change in the band parity character of Fermi surfaces, attributed to the nodal rings lifted energetically with In doping, leads to strong enhancement of anomalous Nernst conductivity with reversing its sign in Co3InxSn2-xS2.