Abstract
ABSTRACTElectronic structure of CoSb3 is calculated by means of full-potential linearlized augmented plane wave (FLAPW) method with the generalized gradient approximation (GGA). The calculated band gap of CoSb3 with the consideration of spin-orbit (SO) interaction is 110meV, which is about a half of that without SO interaction. It is found that simple four bands model with the Kane's nonparabolic valence and conduction bands, two parabolic conduction bands describe calculated electronic structure near band edge very well. Using the simple four bands model, thermoelectric properties are calculated and are discussed. Larger band gap, e.g., Eg=200meV with the microscopic mechanism such as phonon scattering yields a fair agreement with the experiment in a wide range of temperature.
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