Journal of Magnetism and Magnetic Materials 285 (2005) 210–223 Magnetism in surfaces: an orbital-resolved study Monodeep Chakraborty a,Ã , Abhijit Mookerjee a , A.K. Bhattacharya b a S.N. Bose National Centre for Basic Sciences, Condensed Matter Theory, JD Block, Sector III, Salt Lake, Kolkata 700098, India b Department of Engineering,University of Warwick, Coventry, England Received 12 July 2004 Available online 20 August 2004 Abstract In this paper we carry out a detailed orbital (‘–m–m s ) resolved study of the way in which the local magnetic moment changes as we go from the bulk to a planar or a rough surface. For a rough surfaces (FCC Ni (1 00) and BCC Fe (1 0 0) surfaces) we shall concentrate on specific structures on them and study the way in which local environment affects the local magnetic moment. Results will be shown for Fe, Co and Ni planar surfaces. r 2004 Elsevier B.V. All rights reserved. PACS: 73.20.r; 75.70.Rf; 71.20.Be; 75.10.Lp Keywords: Surface magnetism; Orbital resolved magnetism 1. Introduction The enhancement of magnetic moment at the surfaces of transition metals is a well established fact [1–4]. Development in experimental techni- ques along with extremely accurate first-principles, self-consistent local spin-density (LSDA) based calculations have only strengthened this belief. This enhancement is attributed to the reduced symmetry and coordination number at surfaces. This in turn results in band narrowing and hence enhancement of the paramagnetic density of state at E F [5]. Stoner-like arguments then lead to an enhancement of the local magnetic moment. The purpose of this paper is to carry out a detailed orbital resolved study of surface magnetic mo- ments on both planar and rough surfaces. Though it is in general true that band narrowing leads to enhancement of the surface magnetiza- tion, when we scanned the individual orbital components, we found not all of them contribute to this enhancement. In fact few of the orbital (‘–m) resolved components were actually magne- tically suppressed. In discussing surface enhance- ment the role of d-band is often emphasized. We found that the s and p bands also play a significant ARTICLE IN PRESS www.elsevier.com/locate/jmmm 0304-8853/$-see front matter r 2004 Elsevier B.V. All rights reserved. doi:10.1016/j.jmmm.2004.07.043 Ã Corresponding author. Tel.: +91-332335-5706; fax: +91- 332335-3477. E-mail address: monodeep@bose.res.in (M. Chakraborty).