We propose accurate boundary treatments for a heterogeneous atomic chain, in terms of matching boundary conditions （MBCs）. The main challenge lies in reproducing the physical reflection across the boundary to a corr...We propose accurate boundary treatments for a heterogeneous atomic chain, in terms of matching boundary conditions （MBCs）. The main challenge lies in reproducing the physical reflection across the boundary to a correct amount. With reflection coefficients we demonstrate that the accuracy is improved when more atoms are used under the boundary condition. The inclusion of an atom in the embedded sublattice B may considerably enhance the performance. Numerical testing illustrates the effectiveness of the proposed MBCs.展开更多
基金Supported by the Chun-Tsung Fundthe National Natural Science Foundation of China under Grant Nos 11272009 and 11521202
文摘We propose accurate boundary treatments for a heterogeneous atomic chain, in terms of matching boundary conditions （MBCs）. The main challenge lies in reproducing the physical reflection across the boundary to a correct amount. With reflection coefficients we demonstrate that the accuracy is improved when more atoms are used under the boundary condition. The inclusion of an atom in the embedded sublattice B may considerably enhance the performance. Numerical testing illustrates the effectiveness of the proposed MBCs.
