Berlin 2008 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 65: Methods: Theory and Experiment
O 65.2: Vortrag
Donnerstag, 28. Februar 2008, 12:15–12:30, MA 141
Efficient calculation of electronic band structure and the application to angular resolved photoemission spectroscopy experiments — •Victor Joco1, Nikolai Mikuszeit2, Jesús Martínez Blanco3, and Enrique García Michel3 — 1Centro de Microanalisis de Materiales, Univ. Autónoma de Madrid, Spain — 2Institute of Applied Physics, Univ. of Hamburg, Germany — 3Dpto. Física de la Materia Condensada, Univ. Autónoma de Madrid, Spain
Angular resolved photoemission spectroscopy (ARPES) is an experiment to directly probe the valence band electronic structure of solids. Theoretical band structure calculations are of great help in understanding the ARPES data. A tight binding (TB) model interpolates the results from first-principles calculations or even experiments. This approach correctly shows all symmetry properties of the energy bands. The precision of the results are of comparable accuracy to first-principles calculations but three orders of magnitude faster.
A simulation program for comprehensive energy band and constant energy surfaces calculations has been developed. Based on the TB model the program allows precise calculation of constant energy surfaces, band structure in arbitrary surface directions and projected bulk band plots. An optimized general isosurface calculation for accurate energy surfaces as well as broadening of initial and final states have been implemented to simulate data close to ARPES experiments. The speed on a standard personal computer enables almost instant simulation during experiment. The calculations are compared to ARPES measurements on Cu(111).