@inproceedings{05d55d3051e744d0ac5edb0ccaa6df82,
title = "First-principles study on Mn-doped TiFeSb half-heusler thermoelectric materials",
abstract = "The 8.33at\% Mn-doped TiFeSb half-heusler thermoelectric materials were studied by first-principles in this paper. The space occupying of Mn atoms in Mn-doped TiFeSb system was studied according to thermodynamic stability, mechanical stability, and density of states at the Fermi level. The results show that Mn atoms would substitute Ti atoms preferentially at 8.33at\% doping amount. The electronic and phonon transport properties were calculated in TiFeSb and (Ti0.75Mn0.25)FeSb to characterize their electronic and thermal conductivity. The results indicate that Mn-doping can increase the power factor due to improving the electronic conductivity while reducing the lattice thermal conductivity. Therefore, the (Ti0.75Mn0.25)FeSb are expected to show better thermoelectric properties than TiFeSb.",
keywords = "First-principles, Half-heusler compounds, Thermoelectric materials, TiFeSb",
author = "Lai, \{Zhong Hong\} and Jian Ma and Zhu, \{Jing Chuan\}",
year = "2013",
doi = "10.4028/www.scientific.net/MSF.762.471",
language = "英语",
isbn = "9783037857281",
series = "Materials Science Forum",
publisher = "Trans Tech Publications Ltd",
pages = "471--475",
booktitle = "Physical and Numerical Simulation of Materials Processing VII",
address = "瑞士",
note = "7th International Conference on Physical and Numerical Simulation of Materials Processing, ICPNS 2013 ; Conference date: 16-06-2013 Through 19-06-2013",
}