Electron-phonon interactions from first principles

F Giustino - Reviews of Modern Physics, 2017‏ - APS
This article reviews the theory of electron-phonon interactions in solids from the point of view
of ab initio calculations. While the electron-phonon interaction has been studied for almost a …

Electron–phonon physics from first principles using the EPW code

H Lee, S Poncé, K Bushick, S Ha**azar… - npj Computational …, 2023‏ - nature.com
EPW is an open-source software for ab initio calculations of electron–phonon interactions
and related materials properties. The code combines density functional perturbation theory …

Wannier-function software ecosystem for materials simulations

A Marrazzo, S Beck, ER Margine, N Marzari… - Reviews of Modern …, 2024‏ - APS
Over the past two decades, following the early developments on maximally localized
Wannier functions, an ecosystem of electronic-structure simulation techniques and software …

Convergence of multi-valley bands as the electronic origin of high thermoelectric performance in CoSb3 skutterudites

Y Tang, ZM Gibbs, LA Agapito, G Li, HS Kim… - Nature materials, 2015‏ - nature.com
Filled skutterudites R x Co4Sb12 are excellent n-type thermoelectric materials owing to their
high electronic mobility and high effective mass, combined with low thermal conductivity …

The 2019 materials by design roadmap

K Alberi, MB Nardelli, A Zakutayev… - Journal of Physics D …, 2018‏ - iopscience.iop.org
Advances in renewable and sustainable energy technologies critically depend on our ability
to design and realize materials with optimal properties. Materials discovery and design …

Controlling spin current polarization through non-collinear antiferromagnetism

T Nan, CX Quintela, J Irwin, G Gurung, DF Shao… - Nature …, 2020‏ - nature.com
The interconversion of charge and spin currents via spin-Hall effect is essential for
spintronics. Energy-efficient and deterministic switching of magnetization can be achieved …

First-principles predictions of Hall and drift mobilities in semiconductors

S Poncé, F Macheda, ER Margine, N Marzari… - Physical Review …, 2021‏ - APS
Carrier mobility is at the root of our understanding of electronic devices. We present a unified
methodology for the parameter-free calculations of phonon-limited drift and Hall carrier …

Disentangling orbital and valley Hall effects in bilayers of transition metal dichalcogenides

TP Cysne, M Costa, LM Canonico, MB Nardelli… - Physical review …, 2021‏ - APS
It has been recently shown that monolayers of transition metal dichalcogenides (TMDs) in
the 2H structural phase exhibit relatively large orbital Hall conductivity plateaus within their …

Reformulation of as a Pseudohybrid Hubbard Density Functional for Accelerated Materials Discovery

LA Agapito, S Curtarolo, M Buongiorno Nardelli - Physical Review X, 2015‏ - APS
The accurate prediction of the electronic properties of materials at a low computational
expense is a necessary condition for the development of effective high-throughput quantum …

Connecting higher-order topology with the orbital Hall effect in monolayers of transition metal dichalcogenides

M Costa, B Focassio, LM Canonico, TP Cysne… - Physical Review Letters, 2023‏ - APS
Monolayers of transition metal dichalcogenides (TMDs) in the 2 H structural phase have
been recently classified as higher-order topological insulators (HOTIs), protected by C 3 …