Thermoelectric performance of half Heusler compounds TiNiSn and TiCoSb半赫斯勒化合物和的热电性能.pdfVIP

JOURNAL OF APPLIED PHYSICS 105, 013709 2009 Thermoelectric performance of half-Heusler compounds TiNiSn and TiCoSb L. L. Wang,1 L. Miao,1 Z. Y. Wang,1 W. Wei,1 R. Xiong,1 H. J. Liu,1,a J. Shi,1,2,b and X. F. Tang3 1 Department of Physics and Key Laboratory of Acoustic and Photonic Materials and Devices (Ministry of Education), Wuhan University, Wuhan 430072, China 2 International Center for Materials Physics, Shen Yang 110015, China 3 State Key Laboratory of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, Wuhan 430070, China Received 23 September 2008; accepted 18 November 2008; published online 9 January 2009 The electronic structures of half-Heusler compounds TiNiSn and TiCoSb are investigated by using the full-potential linearized augmented plane-wave method. When the spin-orbital coupling is included in the calculations, there is only a slight change in the energy band structures. The transport coefficients Seebeck coefficient, electrical conductivity, and power factor are then calculated within the Boltzmann theory, and further evaluated as a function of chemical potential assuming a rigid band picture. Our calculations offer a valuable insight on how to improve the thermoelectric performance of these two compounds. © 2009 American Institute of Physics. DOI: 10.1063/1.3056384 I. INTRODUCTION properties of these two compounds. Using pseudopotential and Korringa–Kohn–Rostoker KKR methods,17,18 the en- Due to their potenti