FULL-POTENTIAL PHOTOEMISSION THEORY - APPLICATION TO MGO AND CAO

被引：8

作者：

GRASS, M

BRAUN, J

BORSTEL, G

机构：

[1] Department of Physics, University of Osnabrück

来源：

SURFACE SCIENCE | 1995年 / 334卷 / 1-3期

关键词：

D O I：

10.1016/0039-6028(95)00510-2

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The full potential photoemission theory is applied for the first time to the alkaline-earth oxides MgO and CaO. This theory is a straightforward generalization of the one-step model of photoemission for the case of anisotropic, space-filling potentials and several atoms per unit cell. It allows the calculation of angle-resolved ultraviolet photoemission (ARUPS) and bremsstrahlung isochromat spectra (ARBIS) from compounds. The calculations are based on space-filling crystal potentials calculated self-consistently with the full potential Korringa-Kohn-Rostoker (KKR) band structure method. As a first application of this generalized one-step model we present calculated angle-resolved photoemission spectra from the (100) surfaces of MgO and CaO and compare the results with corresponding experimental data. The results include the self-consistent band structures and a comparison of muffin-tin and full potential results. The overall agreement between experiment and theory is excellent.

引用

页码：215 / 223

页数：9

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