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您的检索式：作者名="Matteo Giantomassi"
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| 1 | Predominance of non-adiabatic effects in zero-point renormalization of the electronic band gap显示文摘Electronic and optical properties of materials are affected by atomic motion through the electron–phonon interaction:not only band gaps change with temperature,but even at absolute zero temperature,zero-point motion causes band-gap renormalization.We present a large-scale first-principles evaluation of the zero-point renormalization of band edges beyond the adiabatic approximation.For materials with light elements,the band gap renormalization is often larger than 0.3 eV,and up to 0.7 eV.This effect cannot be ignored if accurate band gaps are sought.For infrared-active materials,global agreement with available experimental data is obtained only when non-adiabatic effects are taken into account.They even dominate zero-point renormalization for many materials,as shown by a generalized Fröhlich model that includes multiple phonon branches,anisotropic and degenerate electronic extrema,whose range of validity is established by comparison with first-principles results. | Anna Miglio Véronique Brousseau-Couture Emile Godbout Gabriel Antonius Yang-Hao Chan Steven G.Louie Michel Côté Matteo Giantomassi Xavier Gonze | 2020 | npj Computational Materials2020，，1： | 1 |
| 2 | High-throughput analysis of Fröhlich-type polaron models显示文摘The electron–phonon interaction is central to condensed matter,e.g.through electrical resistance,superconductivity or the formation of polarons,and has a strong impact on observables such as band gaps or optical spectra.The most common framework for band energy corrections is the Fröhlich model,which often agrees qualitatively with experiments in polar materials,but has limits for complex cases.A generalized version includes anisotropic and degenerate electron bands,and multiple phonons.In this work,we identify trends and outliers for the Fröhlich models on 1260 materials.We test the limits of the Fröhlich models and their perturbative treatment,in particular the large polaron hypothesis.Among our extended dataset most materials host perturbative large polarons,but there are many instances that are non-perturbative and/or localize on distances of a few bond lengths.We find a variety of behaviors,and analyze extreme cases with huge zero-point renormalization using the first-principles Allen-Heine-Cardona approach. | Pedro Miguel M.C.de Melo Joao C.de Abreu Bogdan Guster Matteo Giantomassi Zeila Zanolli Xavier Gonze Matthieu J.Verstraete | 2023 | npj Computational Materials2023，，1： | 0 |
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