منابع مشابه
First - Principles Study on Electron Transport Property through Nanostructures
Within the last several years, a large number of experiments concerning metallic wire contacts have been carried out using a scanning tunneling microscope and a mechanically controllable break junction. Recently, the unique phenomena of ballistic electron transport through nanoscale junctions such as quantized conductance have been observed experimentally and theoretically. In this situation, f...
متن کاملMass transport in CuInSe2 from first principles
The wide scatter in experimental results has not allowed drawing solid conclusions on selfdiffusion in the chalcopyrite CuInSe2 (CIS). In this work, the defect-assisted mass transport mechanisms operating in CIS are clarified using first-principles calculations. We present how the stoichiometry of the material and temperature affect the dominant diffusion mechanisms. The most mobile species in ...
متن کاملFirst - Principles Study Of
Rights: © 1992 American Physical Society (APS). This is the accepted version of the following article: Alatalo, M. & Puska, M. J. & Nieminen, Risto M. 1992. First-principles study of He in Si. Physical Review B. Volume 46, Issue 19. 12806-12809. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.46.12806, which has been published in final form at http://journals.aps.org/prb/abstract/10.1103/Phy...
متن کاملFirst-Principles Calculation of Transport Coefficients
We demonstrate the practical feasibility of calculating transport coefficients such as the viscosity of liquids completely from first principles using the Green-Kubo relations. Results presented for liquid aluminum are shown to have a statistical error of only ca. 5%. The importance of such calculations is illustrated by results for a liquid iron-sulfur alloy under Earth’s core conditions, whic...
متن کاملTransport properties of KTaO3 from first-principles.
The transport properties of the perovskites KTaO3 are calculated using first-principles methods. Our study is based on Boltzmann transport theory and the relaxation time approximation, where the scattering rate is calculated using an analytical model describing the interactions of electrons and longitudinal optical phonons. We compute the room-temperature electron mobility and Seebeck coefficie...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Physical Review B
سال: 2020
ISSN: 2469-9950,2469-9969
DOI: 10.1103/physrevb.101.045116