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Ultrafast modification of Hubbard U in a strongly correlated material: ab initio high-harmonic generation in NiO

MPS-Authors
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Tancogne-Dejean,  N.
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Center for Free-Electron Laser Science;

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Sentef,  M. A.
Theoretical Description of Pump-Probe Spectroscopies in Solids, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Center for Free-Electron Laser Science;

/persons/resource/persons22028

Rubio,  A.
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Center for Free-Electron Laser Science;
Nano-Bio Spectroscopy Group, Universidad del Paìs Vasco;
Center for Computational Quantum Physics (CCQ), The Flatiron Institute;

Fulltext (public)

PhysRevLett.121.097402.pdf
(Publisher version), 400KB

Supplementary Material (public)

SupMat.pdf
(Supplementary material), 770KB

Citation

Tancogne-Dejean, N., Sentef, M. A., & Rubio, A. (2018). Ultrafast modification of Hubbard U in a strongly correlated material: ab initio high-harmonic generation in NiO. Physical Review Letters, 121(9): 097402. doi:10.1103/PhysRevLett.121.097402.


Cite as: http://hdl.handle.net/21.11116/0000-0001-AFEC-1
Abstract
Engineering effective electronic parameters is a major focus in condensed matter physics. Their dynamical modulation opens the possibility of creating and controlling physical properties in systems driven out of equilibrium. In this work, we demonstrate that the Hubbard U, the on-site Coulomb repulsion in strongly correlated materials, can be modified on femtosecond time scales by a strong nonresonant laser excitation in the prototypical charge transfer insulator NiO. Using our recently developed time-dependent density functional theory plus self-consistent U (TDDFT+U) method, we demonstrate the importance of a dynamically modulated U in the description of the high-harmonic generation of NiO. Our study opens the door to novel ways of modifying effective interactions in strongly correlated materials via laser driving, which may lead to new control paradigms for field-induced phase transitions and perhaps laser-induced Mott insulation in charge-transfer materials.