Computing electron–defect(e–d)interactions from first principles has remained impractical due to computational cost.Here we develop an interpolation scheme based on maximally localized Wannier functions(WFs)to effic...Computing electron–defect(e–d)interactions from first principles has remained impractical due to computational cost.Here we develop an interpolation scheme based on maximally localized Wannier functions(WFs)to efficiently compute e–d interaction matrix elements.The interpolated matrix elements can accurately reproduce those computed directly without interpolation and the approach can significantly speed up calculations of e–d relaxation times and defect-limited charge transport.We show example calculations of neutral vacancy defects in silicon and copper,for which we compute the e–d relaxation times on fine uniform and random Brillouin zone grids(and for copper,directly on the Fermi surface),as well as the defect-limited resistivity at low temperature.Our interpolation approach opens doors for atomistic calculations of charge carrier dynamics in the presence of defects.展开更多
High-harmonic generation(HHG)has emerged as a central technique in attosecond science and strong-field physics,providing a tool for investigating ultrafast dynamics.However,the microscopic mechanism of HHG in solids i...High-harmonic generation(HHG)has emerged as a central technique in attosecond science and strong-field physics,providing a tool for investigating ultrafast dynamics.However,the microscopic mechanism of HHG in solids is still under debate,and it is unclear how it is modified in the ubiquitous presence of phonons.展开更多
Correction to:npj Computational Materials https://doi.org/10.1038/s41524-024-01399-z,published online 02 September 2024 In this article,there are typos that need to be corrected.The main corrections are below.The orig...Correction to:npj Computational Materials https://doi.org/10.1038/s41524-024-01399-z,published online 02 September 2024 In this article,there are typos that need to be corrected.The main corrections are below.The original article has been corrected.展开更多
基金This work was supported by the Air Force Office of Scientific Research through the Young Investigator Program,grant FA9550-18-1-0280J.-J.Z.was supported by the National Science Foundation under grant number ACI-1642443+1 种基金which provided for code development,and CAREER-1750613which provided for part of the theory development.J.P.acknowledges support by the Korea Foundation for Advanced Studies。
文摘Computing electron–defect(e–d)interactions from first principles has remained impractical due to computational cost.Here we develop an interpolation scheme based on maximally localized Wannier functions(WFs)to efficiently compute e–d interaction matrix elements.The interpolated matrix elements can accurately reproduce those computed directly without interpolation and the approach can significantly speed up calculations of e–d relaxation times and defect-limited charge transport.We show example calculations of neutral vacancy defects in silicon and copper,for which we compute the e–d relaxation times on fine uniform and random Brillouin zone grids(and for copper,directly on the Fermi surface),as well as the defect-limited resistivity at low temperature.Our interpolation approach opens doors for atomistic calculations of charge carrier dynamics in the presence of defects.
基金supported by the Cluster of Excellence Advanced Imaging of Matter(AIM),Grupos Consolidados(IT1249-19)and SFB925J.Z.acknowledges funding from the European Union’s Horizon 2020 research and innovation program under the Marie Sklodowska-Curie grant agreement No.886291(PeSD-NeSL)+1 种基金O.N.and I.L.gratefully acknowledge the support of the Humboldt foundationO.N.gratefully acknowledges the support of a Schmidt Science Fellowship.
文摘High-harmonic generation(HHG)has emerged as a central technique in attosecond science and strong-field physics,providing a tool for investigating ultrafast dynamics.However,the microscopic mechanism of HHG in solids is still under debate,and it is unclear how it is modified in the ubiquitous presence of phonons.
文摘Correction to:npj Computational Materials https://doi.org/10.1038/s41524-024-01399-z,published online 02 September 2024 In this article,there are typos that need to be corrected.The main corrections are below.The original article has been corrected.
