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@ARTICLE{Yue:817901,
      author       = {Yue, Sheng-Ying and Zhang, Xiaoliang and Stackhouse,
                      Stephen and Qin, Guangzhao and Di Napoli, Edoardo and Hu,
                      Ming},
      title        = {{M}ethodology for determining the electronic thermal
                      conductivity of metals via direct nonequilibrium ab initio
                      molecular dynamics},
      journal      = {Physical review / B},
      volume       = {94},
      number       = {7},
      issn         = {2469-9950},
      address      = {Woodbury, NY},
      publisher    = {Inst.},
      reportid     = {FZJ-2016-04499},
      pages        = {075149},
      year         = {2016},
      abstract     = {Many physical properties of metals can be understood in
                      terms of the free electron model, as proven by the
                      Wiedemann-Franz law. According to this model, electronic
                      thermal conductivity can be inferred from the Boltzmann
                      transport equation (BTE). However, the BTE does not perform
                      well for some complex metals, such as Cu. Moreover, the BTE
                      cannot clearly describe the origin of the thermal energy
                      carried by electrons or how this energy is transported in
                      metals. The charge distribution of conduction electrons in
                      metals is known to reflect the electrostatic potential of
                      the ion cores. Based on this premise, we develop a
                      methodology for evaluating electronic thermal conductivity
                      of metals by combining the free electron model and
                      nonequilibrium ab initio molecular dynamics simulations. We
                      confirm that the kinetic energy of thermally excited
                      electrons originates from the energy of the spatial
                      electrostatic potential oscillation, which is induced by the
                      thermal motion of ion cores. This method directly predicts
                      the electronic thermal conductivity of pure metals with a
                      high degree of accuracy, without explicitly addressing any
                      complicated scattering processes of free electrons. Our
                      methodology offers a route to understand the physics of heat
                      transfer by electrons at the atomistic level. The
                      methodology can be further extended to the study of similar
                      electron-involved problems in materials, such as
                      electron-phonon coupling, which is underway currently.},
      cin          = {JSC / JARA-HPC},
      ddc          = {530},
      cid          = {I:(DE-Juel1)JSC-20090406 / $I:(DE-82)080012_20140620$},
      pnm          = {511 - Computational Science and Mathematical Methods
                      (POF3-511) / Simulation and Data Laboratory Quantum
                      Materials (SDLQM) (SDLQM)},
      pid          = {G:(DE-HGF)POF3-511 / G:(DE-Juel1)SDLQM},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000381889500001},
      doi          = {10.1103/PhysRevB.94.075149},
      url          = {https://juser.fz-juelich.de/record/817901},
}