Self-consistent calculation of the electronic structure of bimetal junctions

• Main Author: 黃寶節
• Other Authors: Chen, Yu-Chang
• Format: Others
• Language: en_US
• Published: 2014
• Online Access: http://ndltd.ncl.edu.tw/handle/9uhpj6

碩士 === 國立交通大學 === 電子物理系所 === 102 === Within the framework of density-functional theory (DFT), the electronic structure of bimetal junctions is calculated by a first-principles method. The positive charges of metals are modeled as a uniform positive background (Jellium model). The method solves the coupled Poisson and Schrödinger equations iteratively with the constraints of the charge neutrality. The exchange-correlation functional of the effective single-particle system is approximated by the local density approximation (LDA). The self-consistent electron structures are obtained for identical and dissimilar contacts with rs=2-6. Junctions with different separations and external biases are compared. There exist substantial Friedel oscillations in densities and potential energies. Charge transfer between two electrodes occurs when an external bias is applied. An intrinsic voltage difference is generated by the contact of dissimilar metals.