Volume 4 Number 2 (Mar. 2014)
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IJAPM 2014 Vol.4(2): 108-112 ISSN: 2010-362X
DOI: 10.7763/IJAPM.2014.V4.264

First-Principles Studies of Er2O3(110) Heteroepitaxy on Si(001)

Yen-Wei Chen, Po-Liang Liu, and Chun-Hsiang Chan
Abstract—We present first-principles total-energy density functional calculations to study the heterojunction between a cubic Er2O3(110) film and Si(001) substrate. Using repeated free-surface terminated slabs, the relative stability of eight different models of the Er2O3(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 two 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—Er2O3, 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.

General Information

ISSN: 2010-362X
Frequency: Bimonthly (2011-2014); Quarterly (Since 2015)
DOI: 10.17706/IJAPM
Editor-in-Chief: Prof. Haydar Akca
Abstracting/ Indexing: Index Copernicus, EI (INSPEC, IET), Chemical Abstracts Services (CAS), Electronic Journals Library, Engineering & Technology Digital Library, Nanowerk Database, Google Scholar and ProQuest
E-mail: ijapm@iap.org
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