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Delocalization of dark and bright excitons in flat-band materials and the optical properties of V_(2)O_(5)

npj Computational Materials 2022年第1期8卷 882-890页

作者： Vitaly Gorelov l.cia reining Martin Feneberg Rüdiger Goldhahn AndréSchleife Walter R.l.lambrecht Matteo Gatti lSI CNRSCEA/DRF/IRAMISÉcole PolytechniqueInstitut Polytechnique de ParisF-91120PalaiseauFrance European Theoretical Spectroscopy Facility https://www.etsf.eu/ Institute of Physics Otto von Guericke University MagdeburgUniversitätsplatz 239106MagdeburgGermany Department of Materials Science and Engineering University of Illinois at Urbana-ChampaignUrbanaIL61801USA Materials Research laboratory University of Illinois at Urbana-ChampaignUrbanaIL61801USA National Center for Supercomputing Applications University of Illinois at Urbana-ChampaignUrbanaIL61801USA Department of Physics Case Western Reserve UniversityClevelandOH44106-7079USA Synchrotron SOlEIl L’Orme des MerisiersSaint-Aubin BP 48F-91192Gif-sur-YvetteFrance

The simplest picture of excitons in materials with atomic-like localization of electrons is that of Frenkel excitons,where electrons and holes stay close together,which is associated with a large binding ***,using the example of the layered oxide V_(2)O_(5),we show how localized charge-transfer excitations combine to form excitons that also have a huge binding energy but,at the same time,a large electron-hole distance,and we explain this seemingly contradictory *** anisotropy of the exciton delocalization is determined by the local anisotropy of the structure,whereas the exciton extends orthogonally to the chains formed by the crystal ***,we show that the bright exciton goes together with a dark exciton of even larger binding energy and more pronounced *** findings are obtained by combining first principles many-body perturbation theory calculations,ellipsometry experiments,and tight binding modelling,leading to very good agreement and a consistent *** explanation is general and can be extended to other materials.

关键词： structure anisotropy finding

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Connector theory for reusing model results to determine materials properties

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npj Computational Materials 2022年第1期8卷 923-930页

作者： Marco Vanzini Ayoub Aouina Martin Panholzer Matteo Gatti l.cia reining lSI CNRSCEA/DRF/IRAMISÉcole PolytechniqueInstitut Polytechnique de ParisF-91120PalaiseauFrance Theory and Simulation of Materials(THEOS) École Polytechnique Fédérale de LausanneCH-1015LausanneSwitzerland European Theoretical Spectroscopy Facility(ETSF)https://www.etsf.eu Johannes Kepler University linz LinzAustria Uni Software Plus GmbH Linzer Strasse 64320PergAustria Synchrotron SOlEIl L’Orme des MerisiersSaint-AubinBP 48F-91192Gif-sur-YvetteFrance

The success of Density Functional Theory(DFT)is partly due to that of simple approximations,such as the local Density Approximation(lDA),which uses results of a model,the homogeneous electron gas,to simulate exchange-correlation effects in real *** turn this intuitive approximation into a general and in principle exact theory by introducing the concept of a connector:a prescription how to use results of a model system in order to simulate a given quantity in a real *** this framework,the lDA can be understood as one particular approximation for a connector that is designed to link the exchange-correlation potentials in the real material to that of the *** the in principle exact connector equations allows us to go beyond the lDA in a systematic ***,connector theory is not bound to DFT,and it suggests approximations also for other functionals and other *** explain why this very general approach is indeed a convenient starting point for *** illustrate our purposes with simple but pertinent examples.

关键词： materials theory exact

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Band structure of reconstructed Cu2O(-110)

Band structure of reconstructed Cu2O(-110)

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ICAM Workshop Physics of Novel Energy Materials

作者： N.Barrett M.Izquierdo J.leroy F.Sirotti F.Bruneval l.reining N.Vast DSM/IRAMIS/SPCSI Batiment 462 CEA Saclay 91191 Gif sur Yvette cedex Synchrotron Soleil L’Orme des MerisiersSt Aubin BP 48 91192 Gif sur Yvette DEN/DANS/DMN/SRMP Batiment 520 CEA Saclay 91191 Gif sur Yvette cedex Theory Group lSI/Polytechnique Ecole Polytechnique 91128 Palaiseau laboratoire des Solides Irradiés CEA/DSM-CNRS UMR7642-Ecole Polytechnique 91120 Palaiseau

Cu2O is a model oxide, with a direct band gap of 2.17 eV. This system has been of theoretical interest since over more that 50 years due to its particular optical absorption spectrum (OAS). Recently, the interest has ...

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