Please use this identifier to cite or link to this item: https://doi.org/10.1016/S0368-2048(00)00362-5
Title: Multilayer relaxation of the Al(100) and Al(110) surfaces: An ab initio pseudopotential study
Authors: Zheng, J.-C. 
Wang, H.-Q. 
Huan, C.H.A. 
Wee, A.T.S. 
Issue Date: Mar-2001
Source: Zheng, J.-C., Wang, H.-Q., Huan, C.H.A., Wee, A.T.S. (2001-03). Multilayer relaxation of the Al(100) and Al(110) surfaces: An ab initio pseudopotential study. Journal of Electron Spectroscopy and Related Phenomena 114-116 : 501-506. ScholarBank@NUS Repository. https://doi.org/10.1016/S0368-2048(00)00362-5
Abstract: The multilayer relaxations of Al(100) and Al(110) surface are studied using the plane wave ab initio pseudopotential method within the local density functional theory. Our calculations show that the surface relaxation of Al(100) is an `anomalous' outward relaxation, which is in excellent agreement with experimental results, although several previous empirical and semi-empirical theoretical studies have predicted contractions that are contrary to the experiments. For the Al(110) surface, our calculations do show inward relaxation, which is consistent with LEED experiments and other theoretical calculations. The origin of `inward' and `outward' relaxation is discussed. The surface energy is also studied in this work.
Source Title: Journal of Electron Spectroscopy and Related Phenomena
URI: http://scholarbank.nus.edu.sg/handle/10635/97274
ISSN: 03682048
DOI: 10.1016/S0368-2048(00)00362-5
Appears in Collections:Staff Publications

Show full item record
Files in This Item:
There are no files associated with this item.

SCOPUSTM   
Citations

7
checked on Jan 10, 2018

WEB OF SCIENCETM
Citations

8
checked on Jan 10, 2018

Page view(s)

13
checked on Jan 15, 2018

Google ScholarTM

Check

Altmetric


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.