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Title: First-principles study on energetics of intrinsic point defects in LaAlO₃
Authors: Luo, X
Wang, B
Zheng, Y
Issue Date: 1-Sep-2009
Source: Physical review. B, Condensed matter and materials physics, 1 Sept. 2009, v. 80, no. 10, 104115, p. 1-9
Abstract: Using density-functional theory (DFT) calculations, the formation energies, electron affinities and electronic levels of various intrinsic defects in bulk LaAlO₃ are investigated. Results give the atomic structures of charged interstitials, vacancies, Frenkel pairs, antisite defects, and Schottky defects, respectively. It is found that the formation energies of O vacancy are the lowest in the reducing conditions. In contrast, the La vacancy V[sub La] is more favorable in formation energy as the O chemical potential increasing. Moreover, by considering the defect levels of LaAlO₃ with respect to the silicon conduction bands, the effects of the electron and hole trapping in real devices are also simulated. Our results show that the paired charged V[sub O], which lies in the middle of the silicon band gap, should be the key problematic defect. The deep defect level of V[sub O] can induce a large-tunneling-leakage current and cause instability in the device performance. These predictions provide rich defect structures in LaAlO₃ and useful information for the microelectronic designs.
Keywords: Ab initio calculations
Antisite defects
Chemical potential
Conduction bands
Density functional theory
Electron traps
Frenkel defects
Hole traps
Interstitials
Lanthanum compounds
Leakage currents
Schottky defects
Publisher: American Physical Society
Journal: Physical review. B, Condensed matter and materials physics 
ISSN: 1098-0121
EISSN: 1550-235X
DOI: 10.1103/PhysRevB.80.104115
Rights: Physical Review B © 2009 The American Physical Society. The Journal's web site is located at http://prb.aps.org/
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