Theoretical aspects of the 4f-localization at the surface of α-Ce

• Published in: Surface science 1997-06, Vol.382 (1), p.93-99
• Main Authors: Eriksson, O, Trygg, J, Hjortstam, O, Johansson, B, Wills, J.M
• Format: Article
• Language: English
• Subjects: Applied sciences; Condensed matter: electronic structure, electrical, magnetic, and optical properties; Density functional calculations; Electronic structure and electrical properties of surfaces, interfaces, thin films and low-dimensional structures; Exact sciences and technology; Magnetic phenomena; Metals. Metallurgy; Physics; Surface and interface electron states; Surface electronic phenomena; Surface states, band structure, electron density of states
• ISSN: 0039-6028; 1879-2758
• DOI: 10.1016/S0039-6028(97)00101-5

Electronic structure calculations, based on density functional theory, demonstrate that the surface of α-Ce is spin and orbitally polarized and very similar to that obtained from a calculation for bulk γ-Ce. In contrast, the lower lying layers do not deviate from characteristics associated with bulk α-Ce. These results imply that the surface of α-Ce is γ-like. This is consistent with photoemission experiments and the calculations provide a theoretical complement to the these data. In addition to confirming the picture given by the photoemission data, we demonstrate that it is only the topmost layer of Ce atoms which have electronic properties which deviate from the bulk. This in turn shows that the chemical bonding of the surface atoms is very different compared to the bulk atoms. Our finding that it is only the topmost layer of α-Ce which deviates from bulk behaviour can probably be verified experimentally.