Phonon dispersion on Ag (100) surface: A modified analytic embedded atom method study

doi:10.1088/1674-1056/25/1/016301

中国物理B ›› 2016, Vol. 25 ›› Issue (1): 16301-016301.doi: 10.1088/1674-1056/25/1/016301

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇下一篇

Phonon dispersion on Ag (100) surface: A modified analytic embedded atom method study

Xiao-Jun Zhang(张晓军) and Chang-Le Chen(陈长乐)

1. Shaanxi Key Laboratory of Condensed Matter Structures and Properties, Northwestern Polytechnical University, Xi'an 710072, China;
2. School of Science, Xi'an Polytechnic University, Xi'an 710048, China

收稿日期:2015-05-21 修回日期:2015-08-22 出版日期:2016-01-05 发布日期:2016-01-05
通讯作者: Chang-Le Chen E-mail:chenchl@nwpu.edu.cn
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 61471301 and 61078057), the Scientific Research Program Funded by Shaanxi Provincial Education Department, China (Grant No. 14JK1301), and the Specialized Research Fund for the Doctoral Program of Higher Education, China (Grant No. 20126102110045).

Phonon dispersion on Ag (100) surface: A modified analytic embedded atom method study

Xiao-Jun Zhang(张晓军)^1,2 and Chang-Le Chen(陈长乐)¹

1. Shaanxi Key Laboratory of Condensed Matter Structures and Properties, Northwestern Polytechnical University, Xi'an 710072, China;
2. School of Science, Xi'an Polytechnic University, Xi'an 710048, China

Received:2015-05-21 Revised:2015-08-22 Online:2016-01-05 Published:2016-01-05
Contact: Chang-Le Chen E-mail:chenchl@nwpu.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 61471301 and 61078057), the Scientific Research Program Funded by Shaanxi Provincial Education Department, China (Grant No. 14JK1301), and the Specialized Research Fund for the Doctoral Program of Higher Education, China (Grant No. 20126102110045).

摘要/Abstract

摘要： Within the harmonic approximation, the analytic expression of the dynamical matrix is derived based on the modified analytic embedded atom method (MAEAM) and the dynamics theory of surface lattice. The surface phonon dispersions along three major symmetry directions Γ X, Γ M, and XM are calculated for the clean Ag (100) surface by using our derived formulas. We then discuss the polarization and localization of surface modes at points X and M by plotting the squared polarization vectors as a function of the layer index. The phonon frequencies of the surface modes calculated by MAEAM are compared with the available experimental and other theoretical data. It is found that the present results are generally in agreement with the referenced experimental or theoretical results, with a maximum deviation of 10.4%. The agreement shows that the modified analytic embedded atom method is a reasonable many-body potential model to quickly describe the surface lattice vibration. It also lays a significant foundation for studying the surface lattice vibration in other metals.

关键词: surface phonon dispersion, lattice relaxation, polarization, modified analytic embedded atom method

Abstract: Within the harmonic approximation, the analytic expression of the dynamical matrix is derived based on the modified analytic embedded atom method (MAEAM) and the dynamics theory of surface lattice. The surface phonon dispersions along three major symmetry directions Γ X, Γ M, and XM are calculated for the clean Ag (100) surface by using our derived formulas. We then discuss the polarization and localization of surface modes at points X and M by plotting the squared polarization vectors as a function of the layer index. The phonon frequencies of the surface modes calculated by MAEAM are compared with the available experimental and other theoretical data. It is found that the present results are generally in agreement with the referenced experimental or theoretical results, with a maximum deviation of 10.4%. The agreement shows that the modified analytic embedded atom method is a reasonable many-body potential model to quickly describe the surface lattice vibration. It also lays a significant foundation for studying the surface lattice vibration in other metals.

Key words: surface phonon dispersion, lattice relaxation, polarization, modified analytic embedded atom method

中图分类号: (Phonons or vibrational states in low-dimensional structures and nanoscale materials)

63.22.-m

82.56.Na (Relaxation) 24.70.+s (Polarization phenomena in reactions) 12.39.Pn (Potential models)

张晓军, 陈长乐. Phonon dispersion on Ag (100) surface: A modified analytic embedded atom method study[J]. 中国物理B, 2016, 25(1): 16301-016301.

Xiao-Jun Zhang(张晓军) and Chang-Le Chen(陈长乐). Phonon dispersion on Ag (100) surface: A modified analytic embedded atom method study[J]. Chin. Phys. B, 2016, 25(1): 16301-016301.

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Phonon dispersion on Ag (100) surface: A modified analytic embedded atom method study

Phonon dispersion on Ag (100) surface: A modified analytic embedded atom method study

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