Please use this identifier to cite or link to this item: 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
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
Issue Date: 1-Sep-2009
Publisher: American Physical Society
Source: Physical review B, condensed matter and materials physics, 1 Sept. 2009, v. 80, no. 10, 104115, p. 1-9 How to cite?
Journal: Physical review B 
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.
URI: http://hdl.handle.net/10397/4873
ISSN: 1098-0121 (print)
1550-235X (online)
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

Files in This Item:
File Description SizeFormat 
Luo_First-principles_Intrinsic_Point.pdf491.7 kBAdobe PDFView/Open
Access
View full-text via PolyU eLinks SFX Query
Show full item record

SCOPUSTM   
Citations

31
Last Week
0
Last month
0
Citations as of Jun 4, 2016

WEB OF SCIENCETM
Citations

38
Last Week
0
Last month
1
Citations as of Nov 28, 2016

Page view(s)

453
Last Week
1
Last month
Checked on Nov 27, 2016

Download(s)

274
Checked on Nov 27, 2016

Google ScholarTM

Check

Altmetric



Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.