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 phono...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 directionsX,M, and X（v） 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 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.展开更多
基金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)the Specialized Research Fund for the Doctoral Program of Higher Education,China(Grant No.20126102110045)
文摘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 directionsX,M, and X（v） 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 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.
