First-Principles Study of Point Defects in LaAlO₃
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 ar...
| Main Authors: | , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
2007
|
| Subjects: | |
| Online Access: | http://hdl.handle.net/1721.1/35829 |
| _version_ | 1811089765090459648 |
|---|---|
| author | Zheng, J.X. Ceder, Gerbrand Chim, Wai Kin Choi, Wee Kiong |
| author_facet | Zheng, J.X. Ceder, Gerbrand Chim, Wai Kin Choi, Wee Kiong |
| author_sort | Zheng, J.X. |
| collection | MIT |
| description | 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. |
| first_indexed | 2024-09-23T14:24:21Z |
| format | Article |
| id | mit-1721.1/35829 |
| institution | Massachusetts Institute of Technology |
| language | English |
| last_indexed | 2024-09-23T14:24:21Z |
| publishDate | 2007 |
| record_format | dspace |
| spelling | mit-1721.1/358292019-04-10T09:58:50Z First-Principles Study of Point Defects in LaAlO₃ Zheng, J.X. Ceder, Gerbrand Chim, Wai Kin Choi, Wee Kiong High-K Gate Dielectrics First-Principles Calculation Point Defect 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. Singapore-MIT Alliance (SMA) 2007-01-31T15:58:51Z 2007-01-31T15:58:51Z 2007-01 Article http://hdl.handle.net/1721.1/35829 en Advanced Materials for Micro- and Nano-Systems (AMMNS) 150973 bytes application/pdf application/pdf |
| spellingShingle | High-K Gate Dielectrics First-Principles Calculation Point Defect Zheng, J.X. Ceder, Gerbrand Chim, Wai Kin Choi, Wee Kiong First-Principles Study of Point Defects in LaAlO₃ |
| title | First-Principles Study of Point Defects in LaAlO₃ |
| title_full | First-Principles Study of Point Defects in LaAlO₃ |
| title_fullStr | First-Principles Study of Point Defects in LaAlO₃ |
| title_full_unstemmed | First-Principles Study of Point Defects in LaAlO₃ |
| title_short | First-Principles Study of Point Defects in LaAlO₃ |
| title_sort | first principles study of point defects in laalo₃ |
| topic | High-K Gate Dielectrics First-Principles Calculation Point Defect |
| url | http://hdl.handle.net/1721.1/35829 |
| work_keys_str_mv | AT zhengjx firstprinciplesstudyofpointdefectsinlaalo3 AT cedergerbrand firstprinciplesstudyofpointdefectsinlaalo3 AT chimwaikin firstprinciplesstudyofpointdefectsinlaalo3 AT choiweekiong firstprinciplesstudyofpointdefectsinlaalo3 |