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Electron-phonon interactions from first principles
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 …
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
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 …
and related materials properties. The code combines density functional perturbation theory …
Wannier-function software ecosystem for materials simulations
Over the past two decades, following the early developments on maximally localized
Wannier functions, an ecosystem of electronic-structure simulation techniques and software …
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
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 …
high electronic mobility and high effective mass, combined with low thermal conductivity …
The 2019 materials by design roadmap
Advances in renewable and sustainable energy technologies critically depend on our ability
to design and realize materials with optimal properties. Materials discovery and design …
to design and realize materials with optimal properties. Materials discovery and design …
Controlling spin current polarization through non-collinear antiferromagnetism
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 …
spintronics. Energy-efficient and deterministic switching of magnetization can be achieved …
First-principles predictions of Hall and drift mobilities in semiconductors
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 …
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
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 …
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
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 …
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
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 …
been recently classified as higher-order topological insulators (HOTIs), protected by C 3 …