First-Principles Study of Point Defects in LaAlO₃
Author(s)Zheng, J.X.; Ceder, Gerbrand; Chim, Wai Kin; Choi, Wee Kiong
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.
Advanced Materials for Micro- and Nano-Systems (AMMNS)
High-K Gate Dielectrics, First-Principles Calculation, Point Defect