RELAXATION OFCu(100), (110) AND (111) SURFACES USINGAB INITIOPSEUDOPOTENTIALS

Jin-Cheng Zheng, Hui-Qiong Wang, A. T. S. Wee and C. H. A. Huan
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Jin-Cheng Zheng: Physics Department, National University of Singapore, Lower Kent Ridge Road, Singapore 119260, Singapore
Hui-Qiong Wang: Physics Department, National University of Singapore, Lower Kent Ridge Road, Singapore 119260, Singapore
A. T. S. Wee: Physics Department, National University of Singapore, Lower Kent Ridge Road, Singapore 119260, Singapore
C. H. A. Huan: Physics Department, National University of Singapore, Lower Kent Ridge Road, Singapore 119260, Singapore

Surface Review and Letters (SRL), 2001, vol. 08, issue 05, 541-547

Abstract: The geometries of theCu(100), Cu(110)andCu(111)surfaces are determined usingab initiopseudopotential calculations. Use of the Hellmann–Feynman theorem to calculate forces allows the determination of the equilibrium atomic positions with a small number of trial geometries. Our calculated results show that the surface relaxation ofCu(100)andCu(110)surfaces are inward relaxations, while that ofCu(111)surface is slightly outward relaxation. Our results show that the forces, charge transfer and the detailed electronic structure of theCusurface will affect the relaxation of the outermost layer. The calculated results are in good agreement with the results obtained by various experiments.

Date: 2001
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DOI: 10.1142/S0218625X01001427

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