Charged and neutral vacancies and vacancy-mediated self-diffusion in alpha-Cr2O3 were investigated using first principles density functional theory (DFT) and periodic supercell formalism. The vacancy formation energies of charged defects were calculated using the electrostatic finite-size corrections to account for electrostatic interactions between supercells and the corrections for the bandgap underestimation in DFT. Calculations predict that neutral oxygen (O) vacancies are predominant in chromium (Cr)-rich conditions and Cr vacancies with -2 charge. state are the dominant defects in O-rich conditions. The charge-transition levels of both O and Cr vacancies are deep within the bandgap, indicating the stability of these defects. Transport calculations indicate that vacancy-mediated diffusion along the basal plane has lower energy barriers for both O and Cr ions. The most favorable vacancy-mediated self-diffusion processes corresponds to the diffusion of Cr ion in Cr3+ charge state and O ion in O2- state, respectively. Our calculations reveal that Cr triple defects composed of Cr in octahedral interstitial sites with two adjacent Cr vacancies along the c axis have a lower formation energy compared with that of charged Cr vacancies. The formation of such triple defects facilitates Cr self-diffusion along the c axis.
机构:
Yanshan Univ, State Key Lab Metastable Mat Sci & Technol, Qinhuangdao 066004, Hebei, Peoples R ChinaYanshan Univ, State Key Lab Metastable Mat Sci & Technol, Qinhuangdao 066004, Hebei, Peoples R China
Ren, Zhixin
Xue, Zhe
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Yanshan Univ, State Key Lab Metastable Mat Sci & Technol, Qinhuangdao 066004, Hebei, Peoples R ChinaYanshan Univ, State Key Lab Metastable Mat Sci & Technol, Qinhuangdao 066004, Hebei, Peoples R China
Xue, Zhe
Zhang, Xinyu
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Yanshan Univ, State Key Lab Metastable Mat Sci & Technol, Qinhuangdao 066004, Hebei, Peoples R ChinaYanshan Univ, State Key Lab Metastable Mat Sci & Technol, Qinhuangdao 066004, Hebei, Peoples R China
Zhang, Xinyu
Qin, Jiaqian
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Chulalongkorn Univ, Met & Mat Sci Res Inst, Bangkok 10330, ThailandYanshan Univ, State Key Lab Metastable Mat Sci & Technol, Qinhuangdao 066004, Hebei, Peoples R China
Qin, Jiaqian
Ma, Mingzhen
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Yanshan Univ, State Key Lab Metastable Mat Sci & Technol, Qinhuangdao 066004, Hebei, Peoples R ChinaYanshan Univ, State Key Lab Metastable Mat Sci & Technol, Qinhuangdao 066004, Hebei, Peoples R China
Ma, Mingzhen
Liu, Riping
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Yanshan Univ, State Key Lab Metastable Mat Sci & Technol, Qinhuangdao 066004, Hebei, Peoples R ChinaYanshan Univ, State Key Lab Metastable Mat Sci & Technol, Qinhuangdao 066004, Hebei, Peoples R China
机构:
East China Univ Sci & Technol, State Key Lab Chem Engn, United Chem React Engn Res Inst UNILAB, Shanghai 200237, Peoples R ChinaEast China Univ Sci & Technol, State Key Lab Chem Engn, United Chem React Engn Res Inst UNILAB, Shanghai 200237, Peoples R China
Chang, Qing-Yu
Yin, Qiang
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East China Univ Sci & Technol, State Key Lab Chem Engn, United Chem React Engn Res Inst UNILAB, Shanghai 200237, Peoples R ChinaEast China Univ Sci & Technol, State Key Lab Chem Engn, United Chem React Engn Res Inst UNILAB, Shanghai 200237, Peoples R China
Yin, Qiang
Ma, Fang
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East China Univ Sci & Technol, State Key Lab Chem Engn, United Chem React Engn Res Inst UNILAB, Shanghai 200237, Peoples R ChinaEast China Univ Sci & Technol, State Key Lab Chem Engn, United Chem React Engn Res Inst UNILAB, Shanghai 200237, Peoples R China
Ma, Fang
Zhu, Yi-An
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East China Univ Sci & Technol, State Key Lab Chem Engn, United Chem React Engn Res Inst UNILAB, Shanghai 200237, Peoples R ChinaEast China Univ Sci & Technol, State Key Lab Chem Engn, United Chem React Engn Res Inst UNILAB, Shanghai 200237, Peoples R China
Zhu, Yi-An
Sui, Zhi-Jun
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East China Univ Sci & Technol, State Key Lab Chem Engn, United Chem React Engn Res Inst UNILAB, Shanghai 200237, Peoples R ChinaEast China Univ Sci & Technol, State Key Lab Chem Engn, United Chem React Engn Res Inst UNILAB, Shanghai 200237, Peoples R China
Sui, Zhi-Jun
Zhou, Xing-Gui
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East China Univ Sci & Technol, State Key Lab Chem Engn, United Chem React Engn Res Inst UNILAB, Shanghai 200237, Peoples R ChinaEast China Univ Sci & Technol, State Key Lab Chem Engn, United Chem React Engn Res Inst UNILAB, Shanghai 200237, Peoples R China
Zhou, Xing-Gui
Chen, De
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Norwegian Univ Sci & Technol, Dept Chem Engn, N-7491 Trondheim, NorwayEast China Univ Sci & Technol, State Key Lab Chem Engn, United Chem React Engn Res Inst UNILAB, Shanghai 200237, Peoples R China
Chen, De
Yuan, Wei-Kang
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East China Univ Sci & Technol, State Key Lab Chem Engn, United Chem React Engn Res Inst UNILAB, Shanghai 200237, Peoples R ChinaEast China Univ Sci & Technol, State Key Lab Chem Engn, United Chem React Engn Res Inst UNILAB, Shanghai 200237, Peoples R China
机构:
Huazhong Univ Sci & Technol, State Key Lab Mat Proc & Die & Mould Technol, Wuhan 430074, Hubei, Peoples R ChinaHuazhong Univ Sci & Technol, State Key Lab Mat Proc & Die & Mould Technol, Wuhan 430074, Hubei, Peoples R China
Zhang, B.
Sun, F.
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Huazhong Univ Sci & Technol, State Key Lab Mat Proc & Die & Mould Technol, Wuhan 430074, Hubei, Peoples R ChinaHuazhong Univ Sci & Technol, State Key Lab Mat Proc & Die & Mould Technol, Wuhan 430074, Hubei, Peoples R China
Sun, F.
Zhou, Q. L.
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Shizuoka Univ, Fac Sci, Shizuoka 4228529, JapanHuazhong Univ Sci & Technol, State Key Lab Mat Proc & Die & Mould Technol, Wuhan 430074, Hubei, Peoples R China
Zhou, Q. L.
Liao, D. M.
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Huazhong Univ Sci & Technol, State Key Lab Mat Proc & Die & Mould Technol, Wuhan 430074, Hubei, Peoples R ChinaHuazhong Univ Sci & Technol, State Key Lab Mat Proc & Die & Mould Technol, Wuhan 430074, Hubei, Peoples R China
Liao, D. M.
Wang, N.
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Huazhong Univ Sci & Technol, State Key Lab Mat Proc & Die & Mould Technol, Wuhan 430074, Hubei, Peoples R ChinaHuazhong Univ Sci & Technol, State Key Lab Mat Proc & Die & Mould Technol, Wuhan 430074, Hubei, Peoples R China
Wang, N.
Xue, L. H.
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Huazhong Univ Sci & Technol, State Key Lab Mat Proc & Die & Mould Technol, Wuhan 430074, Hubei, Peoples R ChinaHuazhong Univ Sci & Technol, State Key Lab Mat Proc & Die & Mould Technol, Wuhan 430074, Hubei, Peoples R China
Xue, L. H.
Li, H. P.
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Huazhong Univ Sci & Technol, State Key Lab Mat Proc & Die & Mould Technol, Wuhan 430074, Hubei, Peoples R ChinaHuazhong Univ Sci & Technol, State Key Lab Mat Proc & Die & Mould Technol, Wuhan 430074, Hubei, Peoples R China
Li, H. P.
Yan, Y. W.
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Huazhong Univ Sci & Technol, State Key Lab Mat Proc & Die & Mould Technol, Wuhan 430074, Hubei, Peoples R ChinaHuazhong Univ Sci & Technol, State Key Lab Mat Proc & Die & Mould Technol, Wuhan 430074, Hubei, Peoples R China
机构:
Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA
Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USAUniv Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA
Malashevich, Andrei
Coh, Sinisa
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机构:
Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA
Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USAUniv Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA
Coh, Sinisa
Souza, Ivo
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Univ Basque Country, CSIC, Ctr Fis Mat, San Sebastian 20018, Spain
Univ Basque Country, DIPC, San Sebastian 20018, Spain
Ikerbasque Fdn, Bilbao 48011, SpainUniv Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA
Souza, Ivo
Vanderbilt, David
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Rutgers State Univ, Dept Phys & Astron, Piscataway, NJ 08854 USAUniv Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA