期刊
SOLID OXIDE FUEL CELLS 13 (SOFC-XIII)
卷 57, 期 1, 页码 2715-2722出版社
ELECTROCHEMICAL SOC INC
DOI: 10.1149/05701.2715ecst
关键词
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资金
- JST (Japan Science and Technology Agency) through ALCA (Advanced Low Carbon Technology Research and Development)
- MEXT (Ministry of Education, Culture, Sports, Science and Technology) through G-COE (Special Coordination Funds for the Global Center of Excellence) [2203-22104008, 24246013, 22510107]
- Institute of Solid State Physics (ISSP)
- University of Tokyo
- Yukawa Institute for Theoretical Physics (YITP)
- Kyoto University
- High Energy Accelerator Research Organization (KEK) [12/13-10]
- Cybermedia center (CMC)
- Osaka University
- National Institute for Fusion Science (NIFS)
- Grants-in-Aid for Scientific Research [22104008, 22510107] Funding Source: KAKEN
The structure and electronic properties of Sr- and Mg-doped LaGaO3 was studied by employing first-principles calculations based on density functional theory (DFT) to elucidate the effect of doping and oxygen vacancy formation. The density of states analysis shows the system to be an insulator and becomes a wide gap semiconductor after the oxygen vacancy formation accompanied by emergence of a new state above the Fermi energy due to electron donation from the dopant.
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