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알칼리 토금속을 충진한 질소계원소 대체 스쿠터루다이트의 열전특성
방세미(Semi Bang),위대현(Daehyun Wee) 대한기계학회 2013 대한기계학회 춘추학술대회 Vol.2013 No.12
First principles calculations have been performed in order to investigate electronic band structures and related transport properties of pnictogen-substitued skutterudites filled with alkaline-earth elements (M<SUB>x</SUB>Co<SUB>4</SUB>A<SUB>6</SUB>Te<SUB>6</SUB> where M=Ca, Sr, or Ba, A=Ge or Sn, and x=0.5 or 1). Electronic transport properties related to thermoelectricity, including the Seebeck coefficient and the electrical conductivity, are computed by using the Boltzmann transport formalism within the constant-relaxation-time-approximation. The results are compared against the corresponding properties of the unfilled pnictogen-substitued ternary skutterudites (CoA<SUB>1.5</SUB>Te<SUB>1.5</SUB>) to identify the effects of filling, based on which the potential of filled pnictogen-substituted skutterudites for thermoelectric applications is evaluated. The possible changes in the ionic character of the interatomic bonding, which was suspected to be an important scattering source, are probed by analyzing the projected density of states.
제일 계산 기법을 이용한 백철광계 FeAs₂ 열전재료 특성 연구
방세미(Semi Bang),Rabih Al Rahal Al Orabi,손지현(Ji-Hyun Son),김현아(Hyeon A Kim),김동민(Dong-Min Kim),원동희(Dong-Hee Won),김지수(Ji-Su Kim),위대현(Daehyun Wee) 대한기계학회 2015 대한기계학회 춘추학술대회 Vol.2015 No.11
There are significant demands for thermoelectric materials that can be used for environment-friendly cooling applications that need to be met. A few recent studies reported thermoelectric properties of the FeAs₂ marcasite compound, which has a potential for becoming a good thermoelectric material for low-temperature cooling applications. The compound can be more environment-friendly and more economically viable than other competing materials, for the composition does not involve rare and expensive element like Te or Pt. In this study, we investigate thermoelectric properties of the FeAs₂ marcasite compound by first-principles calculations in order to investigate the feasibility for the use in practical cooling applications. Electronic band structures and density of states are constructed from DFT (density functional theory) calculations, from which electrical properties, including the Seebeck coefficient and the electrical conductivity, are estimated. In addition, vibrational characteristics are investigated through DFPT (density functional perturbation theory) calculations.