doi: 10.7763/IJAPM.2014.V4.264
First-Principles Studies of Er<sub>2</sub>O<sub>3</sub>(110) Heteroepitaxy on Si(001)
,
Po-Liang Liu
,
- National Chung-Hsing University, Taiwan
Abstract
We present first-principles total-energy density functional calculations to study the heterojunction between a cubic Er<span id="cke_bm_90S" style="display: none"> </span><sub>2</sub><span id="cke_bm_90E" style="display: none"> </span>O<sub>3</sub>(110) film and Si(001) substrate. Using repeated free-surface terminated slabs, the relative stability of eight different<span id="cke_bm_91E" style="display: none"> </span> models of the Er<span id="cke_bm_84S" style="display: none"> </span><sub>2</sub><span id="cke_bm_84E" style="display: none"> </span>O<sub>3</sub>(110)/Si(001) interface is examined as their interfacial energies and bonding analyses. The most favorable interface consists of the fourfold-coordinated Si with one Er-Si, one O-Si and two Si-Si bonds, with two Er-Si and two Si-Si bonds, and with two O-Si and t<span id="cke_bm_85E" style="display: none"> </span>wo Si-Si bonds. Our findings show that the Si-Si and Er-O bond lengths immediately adjacent to the interface layer are slightly expanded and alternately released in compression and tension relative to their bulk values, respectively. Our findings agree with previously reported experimental results.
Keywords
- Er<span id="cke_bm_102S" style="display: none"> </span><sub>2</sub><span id="cke_bm_102E" style="display: none"> </span>O<sub>3</sub>
- Si<span id="cke_bm_103E" style="display: none"> </span>
- interface
- first-principles calculations
How to Cite
Yen-Wei Chen, Po-Liang Liu, and Chun-Hsiang Chan, "First-Principles Studies of Er<sub>2</sub>O<sub>3</sub>(110) Heteroepitaxy on Si(001)," International Journal of Applied Physics and Mathematics, vol. 4, no. 2, pp. 108-112, 2014. https://doi.org/ 10.7763/IJAPM.2014.V4.264
Copyright & License
Copyright © 2014 by the authors. This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited (CC BY 4.0).