Complex band structure under plane-wave nonlocal pseudopotential Hamiltonian of metallic wires and electrodes

Yang, Chao

关键词: 36;    97;    BOUNDARY CONDITIONS;    COPPER;    ELECTRODES;    GOLD;    HAMILTONIANS;    TRANSPORT complex band structure;    nanowire;    electrodes;   

DOI  :  10.2172/971637
RP-ID  :  LBNL-2366E
PID  :  OSTI ID: 971637
Others  :  TRN: US201005%%127

美国|英语

来源: SciTech Connect

【 摘 要 】

We present a practical approach to calculate the complex band structure of an electrode for quantum transport calculations. This method is designed for plane wave based Hamiltonian with nonlocal pseudopotentials and the auxiliary periodic boundary condition transport calculation approach. Currently there is no direct method to calculate all the evanescent states for a given energy for systems with nonlocal pseudopotentials. On the other hand, in the auxiliary periodic boundary condition transport calculation, there is no need for all the evanescent states at a given energy. The current method fills this niche. The method has been used to study copper and gold nanowires and bulk electrodes.