The elphbolt ab initio solver for the coupled electron-phonon Boltzmann transport equations

نویسندگان

چکیده

elphbolt is a modern Fortran (2018 standard) code for efficiently solving the coupled electron-phonon Boltzmann transport equations from first principles. Using results density functional and perturbation theory as inputs, it can calculate effect of non-equilibrium phonons on electronic (phonon drag) electrons phononic (electron in fully self-consistent manner obeying constraints mandated by thermodynamics. It lattice, charge, thermoelectric coefficients temperature gradient electric fields, mutual drag these properties. The exploits symmetries crystal transport-active window to allow sampling extremely fine electron phonon wave vector meshes required accurately capturing phenomena. coarray feature Fortran, which offers native convenient support parallelization, utilized. compact, readable, well-documented, extensible design.

برای دانلود رایگان متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

Boltzmann Solver for Phonon Transport

Boltzmann Transport Equation is solved numerically to model phonon transport in a subcontinuum domain in order to study heat transfer in thin film semiconductors. The phonon distribution function is modified to get an Energy equation from the Boltzmann Transport Equation. Gray form of the Energy equation is solved in the Relaxation time approximation to get the Phonon Energy Density distributio...

متن کامل

Ab initio and molecular dynamics predictions for electron and phonon transport in bismuth telluride

Phonon and electron transport in Bi2Te3 has been investigated using a multiscale approach, combining the first-principles calculations, molecular dynamics MD simulations, and Boltzmann transport equations BTEs . Good agreements are found with the available experimental results. The MD simulations along with the Green-Kubo autocorrelation decay method are used to calculate the lattice thermal co...

متن کامل

Ab initio analysis of electron-phonon coupling in molecular devices.

We report a first principles analysis of electron-phonon coupling in molecular devices under external bias voltage and during current flow. Our theory and computational framework are based on carrying out density functional theory within the Keldysh nonequilibrium Green's function formalism. Using a molecular tunnel junction of a 1,4-benzenedithiolate molecule contacted by two aluminum leads as...

متن کامل

Ab initio electron mobility and polar phonon scattering in GaAs

In polar semiconductors and oxides, the long-range nature of the electron-phonon (e-ph) interaction is a bottleneck to compute charge transport from first principles. Here, we develop an efficient ab initio scheme to compute and converge the e-ph relaxation times (RTs) and electron mobility in polar materials. We apply our approach to GaAs, where by using the Boltzmann equation with state-depen...

متن کامل

Ab-initio electron transport calculations of carbon based string structures.

First-principles calculations show that monatomic strings of carbon have high cohesive energy and axial strength, and exhibit stability even at high temperatures. Because of their flexibility and reactivity, carbon chains are suitable for structural and chemical functionalizations; they also form stable ring, helix, grid, and network structures. Analysis of electronic conductance of various inf...

متن کامل

ذخیره 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: npj computational materials

سال: 2022

ISSN: ['2057-3960']

DOI: https://doi.org/10.1038/s41524-022-00710-0