First-principles investigation of structural, electronic, and thermoelectric properties of n- and p-type Mg2Si

We theoretically investigated the structural and thermoelectric properties of Mg2Si with Al and Sb (Na and B) as n-type (p-type) impurities. Supercell calculations involving relaxation of the atomic positions using an ab initio pseudo-potential method were performed. The formation energies, Eform,i,...

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Veröffentlicht in:	Journal of materials research 2015-09, Vol.30 (17), p.2564-2577
Hauptverfasser:	Hirayama, Naomi, Iida, Tsutomu, Morioka, Shunsuke, Sakamoto, Mariko, Nishio, Keishi, Kogo, Yasuo, Takanashi, Yoshifumi, Hamada, Noriaki
Format:	Artikel
Sprache:	eng
Schlagworte:	Applied and Technical Physics Approximation Biomaterials Coffee Efficiency Experiments Inorganic Chemistry Materials Engineering Materials research Materials Science Nanotechnology Studies Temperature
Online-Zugang:	Volltext
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