标题：First-principles study on the electronic structure and transport properties of Mn3Cu4Bi4
作者：Chen, Song; Cai, Kefeng; Wang, Chunlei
作者机构：[Chen, Song; Cai, Kefeng] Tongji Univ, Funct Mat Res Lab, Shanghai 200092, Peoples R China.; [Wang, Chunlei] Shandong Univ, Sch Phys, State Key Lab 更多
通讯作者地址：[Cai, KF]Tongji Univ, Funct Mat Res Lab, 1239 Siping Rd, Shanghai 200092, Peoples R China.
来源：COMPUTATIONAL MATERIALS SCIENCE
关键词：Mn3Cu4Bi4; Doping; Thermoelectric; First-principle theory
摘要：Density functional calculations were used to elucidate the electronic structure and some transport properties of Mn3Cu4Bi4. The calculations results indicate that Mn3Cu4Bi4 compound possesses metallic character and has high carrier concentration. Moreover, Mn3Cu4Bi4 compound is a ferromagnetic material due to the exchange interaction of Mn-3d electrons. The Boltzmann kinetic transport theory was used to calculate the Seebeck coefficient with the constant relaxation time approximation. The result shows that the thermoelectric properties of Mn3Cu4Bi4 is isotropic and the Seebeck coefficient reaches 30.9 mu V/K at 490 K when the chemical potential mu is -0.043 eV, which is higher than that of many metals. It is the first time to report the Seebeck coefficient of Mn3Cu4Bi4. (C) 2013 Elsevier B. V. All rights reserved.