Chin. Phys. Lett.  2018, Vol. 35 Issue (9): 097302    DOI: 10.1088/0256-307X/35/9/097302
CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
Different Thermal Stabilities of Cation Point Defects in LaAlO$_{3}$ Bulk and Films
Li Guan, Guang-Ming Shen, Hao-Tian Ma, Guo-Qi Jia, Feng-Xue Tan, Ya-Nan Liang, Zhi-Ren Wei**
Hebei Key Laboratory of Photo-Electricity Information and Materials, College of Physics Science and Technology, Hebei University, Baoding 071002
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Li Guan, Guang-Ming Shen, Hao-Tian Ma et al  2018 Chin. Phys. Lett. 35 097302
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Abstract Using the first-principles method, we investigate the thermal stability of cation point defects in LaAlO$_{3}$ bulk and films. The calculated densities of states indicate that cation vacancies and antisites act as acceptors. The formation energies show that cation vacancies are energetically favorable in bulk LaAlO$_{3}$ under O-rich conditions, while the Al$_{\rm La}$ antisites are stable in reducing atmosphere. However, the same behavior does not appear in the case of LaAlO$_{3}$ films. For LaO-terminated LaAlO$_{3}$ films, La or Al vacancies remain energetically favorable under O-rich and O-deficient conditions. For an AlO$_{2}$-terminated surface, under O-rich condition the La interstitial atom is repelled from the outmost layer after optimization, which releases more stress leading to the decrease of total energy of the system. An Al interstitial atom has a smaller radius so that it can stay in distorted films and becomes more stable under O-deficient conditions, and the Al interstitial atoms can be another possible carrier source contribution to the conductivity of n-type interface under an ultrahigh vacuum. La and Al antisites have similar formation energy regardless of oxygen pressure. The results would be helpful to understand the defect structures of LaAlO$_{3}$-related materials.
Received: 03 May 2018      Published: 29 August 2018
PACS:  73.20.-r (Electron states at surfaces and interfaces)  
  71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)  
  61.72.-y (Defects and impurities in crystals; microstructure)  
Fund: Supported by the Hebei Provincial Young Top-Notch Talent Support Program under Grant No BJRC2016, the Innovative Funding Project of Graduates of Hebei University under Grant No hbu2018ss62, and the Midwest Universities Comprehensive Strength Promotion Project.
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http://cpl.iphy.ac.cn/10.1088/0256-307X/35/9/097302       OR      http://cpl.iphy.ac.cn/Y2018/V35/I9/097302
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Li Guan
Guang-Ming Shen
Hao-Tian Ma
Guo-Qi Jia
Feng-Xue Tan
Ya-Nan Liang
Zhi-Ren Wei
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