Fast LEED intensity calculations for surface crystallography using Tensor LEED

被引：109

作者：

Blum, V ^{[1
]}

Heinz, K ^{[1
]}

机构：

[1] Univ Erlangen Nurnberg, Lehrstuhl Festkorperphys, D-91058 Erlangen, Germany

来源：

COMPUTER PHYSICS COMMUNICATIONS | 2001年 / 134卷 / 03期

关键词：

electron-solid diffraction; low energy electron diffraction (LEED); structure optimization; surface crystallography; surface reconstruction; surface relaxation; surface structure; surface segregation; tensor LEED (TLEED);

D O I：

10.1016/S0010-4655(00)00209-5

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

The quantitative analysis of intensity spectra from low energy electron diffraction is today's most widely used technique for the extraction of detailed surface crystallographic information. The Erlangen Tensor LEED package TensErLEED provides an efficient computer code for the fast computation of LEED intensity spectra from Virtually any periodic surface. For the full dynamic reference calculation standard methods such as the muffin-tin approach and the layer stacking method are used. Amplitude changes in Tensor LEED are accessible for geometric, vibrational and chemical displacements from the reference structure. The package also contains a structural search algorithm designed for the retrieval of the global R-factor minimum between calculated and measured intensity spectra within a given portion of the parameter space using Tensor LEED. (C) 2001 Elsevier Science B.V. All rights reserved.

引用

页码：392 / 425

页数：34

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