Abstract—We present first-principles total-energy density functional calculations to study the heterojunction between a cubic Er ₂ O₃(110) film and Si(001) substrate. Using repeated free-surface terminated slabs, the relative stability of eight different  models of the Er ₂ O₃(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 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.

Index Terms—Er ₂ O₃, Si , interface, first-principles calculations.

The authors are with National Chung-Hsing University, Taiwan (e-mail: pliu@dragon.nchu.edu.tw).

Cite: Yen-Wei Chen, Po-Liang Liu, and Chun-Hsiang Chan, "First-Principles Studies of Er₂O₃(110) Heteroepitaxy on Si(001)," International Journal of Applied Physics and Mathematics vol. 4, no. 2, pp. 108-112, 2014.