First-Principles Study of Point Defects in LaAlO₃
Name
AMMNS003.pdf
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147.43 KB
Format
Adobe PDF
Checksum (MD5)
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Author(s)
Zheng, J.X.
Ceder, Gerbrand
Chim, Wai Kin
Choi, Wee Kiong
Date Issued
January 2007
Series/Report no.
Advanced Materials for Micro- and Nano-Systems (AMMNS)
Abstract
In this study, the native point defects including oxygen vacancy and interstitial, metal (La, Al) vacancy and interstitial, and metal antisite in perovskite LAO are studied. Defect formation energies are studied as a function of the external chemical potentials and Fermi level. The stable defects are identified under different external chemical potentials and Fermi levels. The effect of image charge corrections is also investigated. Finally, based on results in this study, optimal growth conditions can be proposed to achieve better defect engineering for LAO gate dielectrics.
Subjects
High-K Gate Dielectrics
First-Principles Calculation
Point Defect
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