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您的检索式：作者名="David Broido"
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| 1 | Author Correction:The elphbolt ab initio solver for the coupled electron-phonon Boltzmann transport equations显示文摘The original version of this article contained typographical errors in Equation(6)and Equation(7). | Nakib H.Protik Chunhua Li Miguel Pruneda David Broido Pablo Ordejón | 2022 | npj Computational Materials2022，，1： | 1 |
| 2 | The elphbolt ab initio solver for the coupled electron-phonon Boltzmann transport equations显示文摘elphbolt is a modern Fortran (2018 standard) code for efficiently solving the coupled electron–phonon Boltzmann transport equations from first principles.Using results from density functional and density functional perturbation theory as inputs,it can calculate the effect of the non-equilibrium phonons on the electronic transport (phonon drag) and non-equilibrium electrons on the phononic transport (electron drag) in a fully self-consistent manner and obeying the constraints mandated by thermodynamics.It can calculate the lattice,charge,and thermoelectric transport coefficients for the temperature gradient and electric fields,and the effect of the mutual electron–phonon drag on these transport properties.The code fully exploits the symmetries of the crystal and the transport-active window to allow the sampling of extremely fine electron and phonon wave vector meshes required for accurately capturing the drag phenomena.The coarray feature of modern Fortran,which offers native and convenient support for parallelization,is utilized.The code is compact,readable,well-documented,and extensible by design. | Nakib H.Protik Chunhua Li Miguel Pruneda David Broido Pablo Ordejón | 2022 | npj Computational Materials2022，，1： | 0 |
| 3 | How dopants limit the ultrahigh thermal conductivity of boron arsenide:a first principles study显示文摘The promise enabled by boron arsenide’s(BAs)high thermal conductivity(κ)in power electronics cannot be assessed without taking into account the reduction incurred when doping the material.Using first principles calculations,we determine theκreduction induced by different group IV impurities in BAs as a function of concentration and charge state.We unveil a general trend,where neutral impurities scatter phonons more strongly than the charged ones.CB and GeAs impurities show by far the weakest phonon scattering and retain BAsκvalues of over~1000W⋅K^(−1)⋅m^(−1) even at high densities.Both Si and Ge achieve large hole concentrations while maintaining highκ.Furthermore,going beyond the doping compensation threshold associated to Fermi level pinning triggers observable changes in the thermal conductivity.This informs design considerations on the doping of BAs,and it also suggests a direct way to determine the onset of compensation doping in experimental samples. | Mauro Fava Nakib Haider Protik Chunhua Li Navaneetha Krishnan Ravichandran Jesús Carrete Ambroise van Roekeghem Georg K.H.Madsen Natalio Mingo David Broido | 2021 | npj Computational Materials2021，，1： | 0 |
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