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14 results on '"Gonze, X."'

1. Predominance of non-adiabatic effects in zero-point renormalization of the electronic band gap

Author

Miglio, A, Miglio, A, Brousseau-Couture, V, Godbout, E, Antonius, G, Chan, YH, Louie, SG, Côté, M, Giantomassi, M, Gonze, X, Miglio, A, Miglio, A, Brousseau-Couture, V, Godbout, E, Antonius, G, Chan, YH, Louie, SG, Côté, M, Giantomassi, M, and Gonze, X

Abstract

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.

Published
2020

2. Band gap renormalization, carrier mobilities, and the electron-phonon self-energy in crystalline naphthalene

Author

Brown-Altvater, F, Brown-Altvater, F, Antonius, G, Rangel, T, Giantomassi, M, Draxl, C, Gonze, X, Louie, SG, Neaton, JB, Brown-Altvater, F, Brown-Altvater, F, Antonius, G, Rangel, T, Giantomassi, M, Draxl, C, Gonze, X, Louie, SG, and Neaton, JB

Abstract

Organic molecular crystals are expected to feature appreciable electron-phonon interactions that influence their electronic properties at zero and finite temperature. In this work, we report first-principles calculations and an analysis of the electron-phonon self-energy in naphthalene crystals. We compute the zero-point renormalization and temperature dependence of the fundamental band gap, and the resulting scattering lifetimes of electronic states near the valence- and conduction-band edges employing density functional theory. Further, our calculated phonon renormalization of the GW-corrected quasiparticle band structure predicts a fundamental band gap of 5 eV for naphthalene at room temperature, in good agreement with experiments. From our calculated phonon-induced electron lifetimes, we obtain the temperature-dependent mobilities of electrons and holes in good agreement with experimental measurements at room temperature. Finally, we show that an approximate energy self-consistent computational scheme for the electron-phonon self-energy leads to the prediction of strong satellite bands in the electronic band structure. We find that a single calculation of the self-energy can reproduce the self-consistent results of the band gap renormalization and electrical mobilities for naphthalene, provided that the on-the-mass-shell approximation is used, i.e., if the self-energy is evaluated at the bare eigenvalues.

Published
2020

3. Band gap renormalization, carrier mobilities, and the electron-phonon self-energy in crystalline naphthalene

Author

Brown-Altvater, F, Brown-Altvater, F, Antonius, G, Rangel, T, Giantomassi, M, Draxl, C, Gonze, X, Louie, SG, Neaton, JB, Brown-Altvater, F, Brown-Altvater, F, Antonius, G, Rangel, T, Giantomassi, M, Draxl, C, Gonze, X, Louie, SG, and Neaton, JB

Abstract

Organic molecular crystals are expected to feature appreciable electron-phonon interactions that influence their electronic properties at zero and finite temperature. In this work, we report first-principles calculations and an analysis of the electron-phonon self-energy in naphthalene crystals. We compute the zero-point renormalization and temperature dependence of the fundamental band gap, and the resulting scattering lifetimes of electronic states near the valence- and conduction-band edges employing density functional theory. Further, our calculated phonon renormalization of the GW-corrected quasiparticle band structure predicts a fundamental band gap of 5 eV for naphthalene at room temperature, in good agreement with experiments. From our calculated phonon-induced electron lifetimes, we obtain the temperature-dependent mobilities of electrons and holes in good agreement with experimental measurements at room temperature. Finally, we show that an approximate energy self-consistent computational scheme for the electron-phonon self-energy leads to the prediction of strong satellite bands in the electronic band structure. We find that a single calculation of the self-energy can reproduce the self-consistent results of the band gap renormalization and electrical mobilities for naphthalene, provided that the on-the-mass-shell approximation is used, i.e., if the self-energy is evaluated at the bare eigenvalues.

Published
2020

4. Predominance of non-adiabatic effects in zero-point renormalization of the electronic band gap

Author

Miglio, A, Miglio, A, Brousseau-Couture, V, Godbout, E, Antonius, G, Chan, YH, Louie, SG, Côté, M, Giantomassi, M, Gonze, X, Miglio, A, Miglio, A, Brousseau-Couture, V, Godbout, E, Antonius, G, Chan, YH, Louie, SG, Côté, M, Giantomassi, M, and Gonze, X

Abstract

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.

Published
2020

5. Reproducibility in density functional theory calculations of solids

Author

Lejaeghere, K., Bihlmayer, G., Bjorkman, T., Blaha, P., Blugel, S., Blum, V., Caliste, D., Castelli, I.E., Clark, S.J., Dal Corso, A., de Gironcoli, S., Deutsch, T., Dewhurst, J.K., Di Marco, I., Draxl, C., Dulak, M., Eriksson, O., Flores-Livas, J.A., Garrity, K.F., Genovese, L., Giannozzi, P., Giantomassi, M., Goedecker, S., Gonze, X., Granas, O., Gross, E.K.U., Gulans, A., Gygi, F., Hamann, D.R., Hasnip, P.J., Holzwarth, N.A.W., Iusan, D., Jochym, D.B., Jollet, F., Jones, Daniel, Kresse, G., Koepernik, K., Kucukbenli, E., Kvashnin, Y.O., Locht, I.L.M., Lubeck, S., Marsman, M., Marzari, N., Nitzsche, U., Nordstrom, L., Ozaki, T., Paulatto, L., Pickard, C.J., Poelmans, W., Probert, M.I.J., Refson, K., Richter, M., Rignanese, G.M., Saha, S., Scheffler, M., Schlipf, M., Schwarz, K., Sharma, Sangeeta, Tavazza, F., Thunstrom, P., Tkatchenko, A., Torrent, M., Vanderbilt, D., van Setten, M.J., Van Speybroeck, V., Wills, J.M., Yates, J.R., Zhang, G.X., Cottenier, S., Lejaeghere, K., Bihlmayer, G., Bjorkman, T., Blaha, P., Blugel, S., Blum, V., Caliste, D., Castelli, I.E., Clark, S.J., Dal Corso, A., de Gironcoli, S., Deutsch, T., Dewhurst, J.K., Di Marco, I., Draxl, C., Dulak, M., Eriksson, O., Flores-Livas, J.A., Garrity, K.F., Genovese, L., Giannozzi, P., Giantomassi, M., Goedecker, S., Gonze, X., Granas, O., Gross, E.K.U., Gulans, A., Gygi, F., Hamann, D.R., Hasnip, P.J., Holzwarth, N.A.W., Iusan, D., Jochym, D.B., Jollet, F., Jones, Daniel, Kresse, G., Koepernik, K., Kucukbenli, E., Kvashnin, Y.O., Locht, I.L.M., Lubeck, S., Marsman, M., Marzari, N., Nitzsche, U., Nordstrom, L., Ozaki, T., Paulatto, L., Pickard, C.J., Poelmans, W., Probert, M.I.J., Refson, K., Richter, M., Rignanese, G.M., Saha, S., Scheffler, M., Schlipf, M., Schwarz, K., Sharma, Sangeeta, Tavazza, F., Thunstrom, P., Tkatchenko, A., Torrent, M., Vanderbilt, D., van Setten, M.J., Van Speybroeck, V., Wills, J.M., Yates, J.R., Zhang, G.X., and Cottenier, S.

Abstract

Contains fulltext : 158675.pdf (Publisher’s version ) (Closed access)

Published
2016

6. Reproducibility in density functional theory calculations of solids

Author

Lejaeghere, K., Bihlmayer, G., Bjorkman, T., Blaha, P., Blugel, S., Blum, V., Caliste, D., Castelli, I.E., Clark, S.J., Dal Corso, A., de Gironcoli, S., Deutsch, T., Dewhurst, J.K., Di Marco, I., Draxl, C., Dulak, M., Eriksson, O., Flores-Livas, J.A., Garrity, K.F., Genovese, L., Giannozzi, P., Giantomassi, M., Goedecker, S., Gonze, X., Granas, O., Gross, E.K.U., Gulans, A., Gygi, F., Hamann, D.R., Hasnip, P.J., Holzwarth, N.A.W., Iusan, D., Jochym, D.B., Jollet, F., Jones, Daniel, Kresse, G., Koepernik, K., Kucukbenli, E., Kvashnin, Y.O., Locht, I.L.M., Lubeck, S., Marsman, M., Marzari, N., Nitzsche, U., Nordstrom, L., Ozaki, T., Paulatto, L., Pickard, C.J., Poelmans, W., Probert, M.I.J., Refson, K., Richter, M., Rignanese, G.M., Saha, S., Scheffler, M., Schlipf, M., Schwarz, K., Sharma, Sangeeta, Tavazza, F., Thunstrom, P., Tkatchenko, A., Torrent, M., Vanderbilt, D., van Setten, M.J., Van Speybroeck, V., Wills, J.M., Yates, J.R., Zhang, G.X., Cottenier, S., Lejaeghere, K., Bihlmayer, G., Bjorkman, T., Blaha, P., Blugel, S., Blum, V., Caliste, D., Castelli, I.E., Clark, S.J., Dal Corso, A., de Gironcoli, S., Deutsch, T., Dewhurst, J.K., Di Marco, I., Draxl, C., Dulak, M., Eriksson, O., Flores-Livas, J.A., Garrity, K.F., Genovese, L., Giannozzi, P., Giantomassi, M., Goedecker, S., Gonze, X., Granas, O., Gross, E.K.U., Gulans, A., Gygi, F., Hamann, D.R., Hasnip, P.J., Holzwarth, N.A.W., Iusan, D., Jochym, D.B., Jollet, F., Jones, Daniel, Kresse, G., Koepernik, K., Kucukbenli, E., Kvashnin, Y.O., Locht, I.L.M., Lubeck, S., Marsman, M., Marzari, N., Nitzsche, U., Nordstrom, L., Ozaki, T., Paulatto, L., Pickard, C.J., Poelmans, W., Probert, M.I.J., Refson, K., Richter, M., Rignanese, G.M., Saha, S., Scheffler, M., Schlipf, M., Schwarz, K., Sharma, Sangeeta, Tavazza, F., Thunstrom, P., Tkatchenko, A., Torrent, M., Vanderbilt, D., van Setten, M.J., Van Speybroeck, V., Wills, J.M., Yates, J.R., Zhang, G.X., and Cottenier, S.

Abstract

Contains fulltext : 158675.pdf (Publisher’s version ) (Closed access)

Published
2016

7. Reproducibility in density functional theory calculations of solids

Author

Lejaeghere, K., Bihlmayer, G., Bjorkman, T., Blaha, P., Blugel, S., Blum, V., Caliste, D., Castelli, I.E., Clark, S.J., Dal Corso, A., de Gironcoli, S., Deutsch, T., Dewhurst, J.K., Di Marco, I., Draxl, C., Dulak, M., Eriksson, O., Flores-Livas, J.A., Garrity, K.F., Genovese, L., Giannozzi, P., Giantomassi, M., Goedecker, S., Gonze, X., Granas, O., Gross, E.K.U., Gulans, A., Gygi, F., Hamann, D.R., Hasnip, P.J., Holzwarth, N.A.W., Iusan, D., Jochym, D.B., Jollet, F., Jones, Daniel, Kresse, G., Koepernik, K., Kucukbenli, E., Kvashnin, Y.O., Locht, I.L.M., Lubeck, S., Marsman, M., Marzari, N., Nitzsche, U., Nordstrom, L., Ozaki, T., Paulatto, L., Pickard, C.J., Poelmans, W., Probert, M.I.J., Refson, K., Richter, M., Rignanese, G.M., Saha, S., Scheffler, M., Schlipf, M., Schwarz, K., Sharma, Sangeeta, Tavazza, F., Thunstrom, P., Tkatchenko, A., Torrent, M., Vanderbilt, D., van Setten, M.J., Van Speybroeck, V., Wills, J.M., Yates, J.R., Zhang, G.X., Cottenier, S., Lejaeghere, K., Bihlmayer, G., Bjorkman, T., Blaha, P., Blugel, S., Blum, V., Caliste, D., Castelli, I.E., Clark, S.J., Dal Corso, A., de Gironcoli, S., Deutsch, T., Dewhurst, J.K., Di Marco, I., Draxl, C., Dulak, M., Eriksson, O., Flores-Livas, J.A., Garrity, K.F., Genovese, L., Giannozzi, P., Giantomassi, M., Goedecker, S., Gonze, X., Granas, O., Gross, E.K.U., Gulans, A., Gygi, F., Hamann, D.R., Hasnip, P.J., Holzwarth, N.A.W., Iusan, D., Jochym, D.B., Jollet, F., Jones, Daniel, Kresse, G., Koepernik, K., Kucukbenli, E., Kvashnin, Y.O., Locht, I.L.M., Lubeck, S., Marsman, M., Marzari, N., Nitzsche, U., Nordstrom, L., Ozaki, T., Paulatto, L., Pickard, C.J., Poelmans, W., Probert, M.I.J., Refson, K., Richter, M., Rignanese, G.M., Saha, S., Scheffler, M., Schlipf, M., Schwarz, K., Sharma, Sangeeta, Tavazza, F., Thunstrom, P., Tkatchenko, A., Torrent, M., Vanderbilt, D., van Setten, M.J., Van Speybroeck, V., Wills, J.M., Yates, J.R., Zhang, G.X., and Cottenier, S.

Abstract

Contains fulltext : 158675.pdf (Publisher’s version ) (Closed access)

Published
2016

9. Wannier functions approach to van der Waals interactions in ABINIT

Author

Consejo Nacional de Ciencia y Tecnología (México), Fonds de la Recherche Scientifique (Fédération Wallonie-Bruxelles), Universidad del País Vasco, Eusko Jaurlaritza, Ministerio de Ciencia e Innovación (España), Ministerio de Economía y Competitividad (España), Communauté Française de Belgique, Agence Nationale de la Recherche (France), Fédération Wallonie-Bruxelles, Belgian Science Policy Office, Universidad de Bogotá Jorge Tadeo Lozano, Espejo, C., Rangel, T., Pouillon, Yann, Romero, A. H., Gonze, X., Consejo Nacional de Ciencia y Tecnología (México), Fonds de la Recherche Scientifique (Fédération Wallonie-Bruxelles), Universidad del País Vasco, Eusko Jaurlaritza, Ministerio de Ciencia e Innovación (España), Ministerio de Economía y Competitividad (España), Communauté Française de Belgique, Agence Nationale de la Recherche (France), Fédération Wallonie-Bruxelles, Belgian Science Policy Office, Universidad de Bogotá Jorge Tadeo Lozano, Espejo, C., Rangel, T., Pouillon, Yann, Romero, A. H., and Gonze, X.

Abstract

The method to calculate van der Waals interactions based on maximally localized Wannier functions (MLWFs), proposed by Silvestrelli [Phys. Rev. Lett. 100 (2008) 053002], has been implemented within the ab initio DFT program ABINIT. In addition to a brief review of the theoretical background behind this methodology, we present the details of the implementation, which will help users to assess van der Waals corrections in both molecular and periodic systems with a negligible additional computational cost. Some tests on argon dimer, argon FCC solid, benzene dimer and bilayer of graphene are presented. A discussion about the reliability of the method is also included.

Published
2012

10. ABINIT: First-principles approach to material and nanosystem properties

Author

Gonze, X., Oliveira, Micael J. T., Pouillon, Yann, Verstraete, Matthieu J., Gonze, X., Oliveira, Micael J. T., Pouillon, Yann, and Verstraete, Matthieu J.

Abstract

ABINIT [http://www.abinit.org] allows one to study, from first-principles, systems made of electrons and nuclei (e.g. periodic solids, molecules, nanostructures, etc.), on the basis of Density-Functional Theory (DFT) and Many-Body Perturbation Theory. Beyond the computation of the total energy, charge density and electronic structure of such systems, ABINIT also implements many dynamical, dielectric, thermodynamical, mechanical, or electronic properties, at different levels of approximation. The present paper provides an exhaustive account of the capabilities of ABINIT. It should be helpful to scientists that are not familiarized with ABINIT, as well as to already regular users. First, we give a broad overview of ABINIT, including the list of the capabilities and how to access them. Then, we present in more details the recent, advanced, developments of ABINIT, with adequate references to the underlying theory, as well as the relevant input variables, tests and, if available, ABINIT tutorials.

Published
2009

11. Specification of an extensible and portable file format for electronic structure and crystallographic data

Author

Gonze, X., Almbladh, C. -O., Cucca, A., Caliste, D., Freysoldt, C., Marques, M. A. L., Olevano, V., Pouillon, Y., Verstraete, M. J., Gonze, X., Almbladh, C. -O., Cucca, A., Caliste, D., Freysoldt, C., Marques, M. A. L., Olevano, V., Pouillon, Y., and Verstraete, M. J.

Abstract

In order to allow different software applications, in constant evolution, to interact and exchange data, flexible file formats are needed. A file format specification for different types of content has been elaborated to allow communication of data for the software developed within the European Network of Excellence "NANOQUANTA", focusing on first-principles calculations of materials and nanosystems. It might be used by other software as well, and is described here in detail. The format relies on the NetCDF binary input/output library, already used in many different scientific communities, that provides flexibility as well as portability accross languages and platforms. Thanks to NetCDF, the content can be accessed by keywords, ensuring the file format is extensible and backward compatible.

Published
2008

12. First-principles molecular dynamics study of SiO2 : surface and interface with Si

Author

UCL - FSA/MAPR - Département des sciences des matériaux et des procédés, Gonze, X., Michenaud, J. P., Rignanese, Gian-Marco, UCL - FSA/MAPR - Département des sciences des matériaux et des procédés, Gonze, X., Michenaud, J. P., and Rignanese, Gian-Marco

Abstract

Doctorat en sciences appliquées - UCL, 1998

Published
1998

13. Physico-Chemical and microstructural characterization of YBa2Cu3O6,5+x and EuBa2Cu3O6.5+x by XPS, X ray diffraction and Mössbauer spectroscopy

Author

UCL - FSA/MAPR - Département des sciences des matériaux et des procédés, -, Erauw, Jean-Pierre, Dewitte, C., Minet, J.-P., Dubru, M., Ladrière, J., Genet, M., Stone, W., Bayot, V., Gonze, X., Delannay, Francis, European Workshop on High Tc Superconductors and Potential Applications, UCL - FSA/MAPR - Département des sciences des matériaux et des procédés, -, Erauw, Jean-Pierre, Dewitte, C., Minet, J.-P., Dubru, M., Ladrière, J., Genet, M., Stone, W., Bayot, V., Gonze, X., Delannay, Francis, and European Workshop on High Tc Superconductors and Potential Applications

Published
1987

14. Preparation of superconducting wires of the compound YBa2Cu3O6,5+x

Author

-, UCL - FSA/MAPR - Département des sciences des matériaux et des procédés, Minet, J.-P., Erauw, Jean-Pierre, Dewitte, C., Ghislain, R., Bayot, V., Dubru, M., Gonze, X., Delannay, Francis, Europ. Workshop on High Tc Superconductors and Potential Applications, -, UCL - FSA/MAPR - Département des sciences des matériaux et des procédés, Minet, J.-P., Erauw, Jean-Pierre, Dewitte, C., Ghislain, R., Bayot, V., Dubru, M., Gonze, X., Delannay, Francis, and Europ. Workshop on High Tc Superconductors and Potential Applications

Published
1987

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