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http://hdl.handle.net/10397/4873
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/ |
Appears in Collections: | Journal/Magazine Article |
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Luo_First-principles_Intrinsic_Point.pdf | 491.7 kB | Adobe PDF | View/Open |
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