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Connector theory for reusing model results to determine materials properties

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

作者： Marco Vanzini Ayoub Aouina Martin Panholzer Matteo Gatti lucia 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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Delocalization of dark and bright excitons in flat-band materials and the optical properties of V_(2)O_(5)

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

作者： Vitaly Gorelov lucia 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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