Transport properties of KTaO3from first-principles
نویسندگان
چکیده
منابع مشابه
Transport 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 کاملFirst-principles Calculation of Transport Properties of Nanostructures
(1) Na wire [2] The single-row sodium nanowires exhibit conductance oscillation and bunching of high electron density with two atom-lengths in the channel density distribution. The relationship between the period of the conductance oscillation and the length of the bunches is interpreted using a simplified model. The difference in the penetration parameters between the incident Bloch wave and t...
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 کاملFirst-principles modeling of electron transport.
The dimensions of electronic devices are rapidly decreasing and there is a need for a new generation of modeling tools that can accurately calculate the electrical properties of devices where atomic scale details and quantum effects are important. A promising framework for such calculations is density functional theory within the non-equilibrium Green's function formalism (NEGF-DFT). In this pa...
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 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: Journal of Physics: Condensed Matter
سال: 2016
ISSN: 0953-8984,1361-648X
DOI: 10.1088/0953-8984/28/6/065502