DFT studies of thermoelectric properties of R-Au intermetallics at 300 K  

作　　者：Sardar Ahmad Rashid Ahmad Muhammad Bilal Najeeb Ur Rehman 

机构地区：[1]Center for Computational Materials Science, University of Malakand [2]Department of Chemistry,University of Malakand [3]Department of Physics, University of Malakand

出　　处：《Journal of Rare Earths》2018年第2期197-202,共6页稀土学报（英文版）

摘　　要：Thermoelectric and electronic properties of cubic bi-intermetallics R-Au（R = Tb, Ho. Er. Tm and Yb）compounds were explored. Electronic properties i.e. density of states and band structure were computed using first principles calculations which proved the metallic nature of these compounds. Post-DFT（BoltzTraP） calculations were carried out to explore their thermoelectric properties like electrical conductivities. Seebeck coefficient, electronic thermal conductivities and figure of merit. The highest Seebeck coefficient and figure of merit were found for YbAu among these compounds which are 105 μV/K and 0.285 respectively. All the calculations were carried out at 300 K. Large values of figure of merit obtained for these compounds at room temperature indicate that these materials can be used for thermoelectric devices however need experimental verification.Thermoelectric and electronic properties of cubic bi-intermetallics R-Au（R = Tb, Ho. Er. Tm and Yb）compounds were explored. Electronic properties i.e. density of states and band structure were computed using first principles calculations which proved the metallic nature of these compounds. Post-DFT（BoltzTraP） calculations were carried out to explore their thermoelectric properties like electrical conductivities. Seebeck coefficient, electronic thermal conductivities and figure of merit. The highest Seebeck coefficient and figure of merit were found for YbAu among these compounds which are 105 μV/K and 0.285 respectively. All the calculations were carried out at 300 K. Large values of figure of merit obtained for these compounds at room temperature indicate that these materials can be used for thermoelectric devices however need experimental verification.

关 键 词：DFT Seebeck coefficient Figure of merit Thermal conductivity Electrical conductivity R-Au 

分 类 号：TG146[一般工业技术—材料科学与工程]