Eur. Phys. J. B 61, 319-324 (2008)
https://doi.org/10.1140/epjb/e2008-00086-0

Effect of S adsorption on magnetic Co(0001) surface: a DFT study

¹ Department of Applied Physics, University of Electronic Science and Technology of China, Chengdu, 610054, P.R. China
² College of Physics and information Enqineering, Henan Normal University, Xinxiang, Henan, 453007, P.R. China

Corresponding author: ^a xtzu@uestc.edu.cn

Received: 7 September 2007
Revised: 20 December 2007
Published online: 29 February 2008

Abstract

Extended density functional theory calculations with the spin interpolation formula of Vosko, Wilk, and Nusair (VWN) are employed to study the effect of atomic S adsorption on Co(0001) surface. Besides the site preference for atom S in fcc-hollow site and adsorption geometry structures are in good agreement with experiments and previous calculations, some differences are also reported for the geometry of S in hcp-hollow site. Moreover, vibrational frequency, magnetic moments and electronic structure analysis are presented in more detail.