2016/01/09 by San-Dong Guo, San‐Dong Guo, Jianli Wang +3
Materials Science · Physics and Astronomy · #Advanced Thermoelectric Materials and Devices #FOS: Physical sciences #Heusler alloys: electronic and magnetic properties #Materials Science (cond-mat.mtrl-sci) #Superconductivity in MgB2 and Alloys #cond-mat.mtrl-sci
paper · pdf · doi:10.48550/arxiv.1601.02079
4 pages, 6 figures
arxiv created 2016/01/09 · openalex publication_date 2016/01/09 · arxiv updated 2016/01/12 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
Pressure dependence of electronic structures and thermoelectric properties of Mg2Sn are investigated by using a modified Becke and Johnson (mBJ) exchange potential, including spin-orbit coupling (SOC). The corresponding value of spin-orbit splitting at Γ point is 0.47 eV, which is in good agreement with the experimental value 0.48 eV. With the pressure increasing, the energy band gap first increases, and then decreases. In certain doping range, the power factor for n-type has the same trend with energy band gap, when the pressure increases. Calculated results show that the pressure can lead to significantly enhanced power factor in n-type doping below the critical pressure, and the corresponding lattice thermal conductivity near the critical pressure shows the relatively small value. These results make us believe that thermoelectric properties of Mg2Sn can be improved in n-type doping by pressure.