Abstract
We report the development of an efficient and sophisticated procedure forcalculating the first-principles electronic structure and current flow of ananometre-scale system (e.g. nanowire) sandwiched by two truly semi-infinitebulks. The solution of the Kohn–Sham equation of this system is so constructedas to joint generalized Bloch functions inside the left and right bulks together bymatching them across the interfacial region between the bulks. The formalism isdescribed quite simply in the real-space finite-difference approach within theframework of the density functional theory, and thus the wavefunction-matchingscheme is easily realized without any troublesome process. The efficiency andaccuracy of the method are illustrated by evaluating the electric conductance of asingle-row gold nanowire attached to the semi-infinite Au(100) electrodes.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
