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Assessing the orbital selective Mott transition with variational wave functions

Tocchio, Luca Fausto
•
Arrigoni, Federico
•
Sorella, Sandro
•
Becca, Federico
2016
  • journal article

Periodico
JOURNAL OF PHYSICS. CONDENSED MATTER
Abstract
We study the Mott metal-insulator transition in the two-band Hubbard model with different hopping amplitudes t(1) and t(2) for the two orbitals on the two-dimensional square lattice by using non-magnetic variational wave functions, similarly to what has been considered in the limit of infinite dimensions by dynamical mean-field theory. We work out the phase diagram at half filling (i.e. two electrons per site) as a function of R = t(2)/t(1) and the on-site Coulomb repulsion U, for two values of the Hund's coupling J = 0 and J/U = 0.1. Our results are in good agreement with previous dynamical mean-field theory calculations, demonstrating that the non-magnetic phase diagram is only slightly modified from infinite to two spatial dimensions. Three phases are present: a metallic one, for small values of U, where both orbitals are itinerant; a Mott insulator, for large values of U, where both orbitals are localized because of the Coulomb repulsion; and the so-called orbital-selective Mott insulator (OSMI), for small values of R and intermediate Us, where one orbital is localized while the other one is still itinerant. The effect of the Hund's coupling is two-fold: on one side, it favors the full Mott phase over the OSMI; on the other side, it stabilizes the OSMI at larger values of R.
DOI
10.1088/0953-8984/28/10/105602
WOS
WOS:000371007800012
Archivio
http://hdl.handle.net/11368/2939679
info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-84960371427
https://iopscience.iop.org/article/10.1088/0953-8984/28/10/105602/meta
Diritti
closed access
license:copyright editore
FVG url
https://arts.units.it/request-item?handle=11368/2939679
Soggetti
  • two-band Hubbard mode...

  • orbital selective Mot...

  • Hund's coupling

  • variational Monte Car...

Web of Science© citazioni
11
Data di acquisizione
Mar 21, 2024
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