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- W2807870657 abstract "Abstract In this work, we evaluated the electronic structure and Seebeck coefficient ( S ) of Mg 2 Si by molecular orbital calculation. The energy level, density of state, electron contour map, Fermi energy and S were analyzed. The electronic structure show that, the energy gap = 0.68 eV, and the highest of density of state at 22.4 eV. The electron contour map exhibits the highest density of Si atom at HOMO and LUMO. The S exhibits negative value which indicated that n -type thermoelectric material. This calculated imply that the S has dependent on Fermi energy which is decreased with increasing temperature." @default.
- W2807870657 created "2018-06-21" @default.
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- W2807870657 date "2018-01-01" @default.
- W2807870657 modified "2023-09-27" @default.
- W2807870657 title "Electronic structure and Seebeck coefficient of n -type Mg 2 Si by molecular orbital calculation" @default.
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- W2807870657 doi "https://doi.org/10.1016/j.matpr.2018.02.065" @default.
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