Ab-initio Study of Gd2O3 Heteroepitaxy on Si
碩士 === 國立中興大學 === 精密工程學系所 === 102 === This thesis calculates the interface energy of the bixbite Gd2O3 heterogeneous epitaxial growth on the diamond-structure silicon by utilizing first-principles within density-functional theory. Moreover, the atomic arrangement at the interface of Gd2O3(111)/Si(11...
| Main Authors: | , |
|---|---|
| Other Authors: | |
| Format: | Others |
| Language: | zh-TW |
| Published: |
2014
|
| Online Access: | http://ndltd.ncl.edu.tw/handle/08022731309531219355 |
| Summary: | 碩士 === 國立中興大學 === 精密工程學系所 === 102 === This thesis calculates the interface energy of the bixbite Gd2O3 heterogeneous epitaxial growth on the diamond-structure silicon by utilizing first-principles within density-functional theory. Moreover, the atomic arrangement at the interface of Gd2O3(111)/Si(111) is studied through analyzing the interface models. The results show that the most stable atomic bonding at the interface is O－Si; meanwhile, the lowest surface energy at 0.037 eV/A2 is obtained for the Gd-terminated Gd2O3 epitaxially grown on the Si in the Gd-rich atmosphere, which possesses of the electron density at 0.32 electrons/A3.
|
|---|