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Title: Nonlocal Coulomb interaction and spin-freezing crossover as a route to valence-skipping charge order

Abstract

Abstract Multiorbital systems away from global half-filling host intriguing physical properties promoted by Hund’s coupling. Despite increasing awareness of this regime dubbed Hund’s metal, effect of nonlocal interaction is still elusive. Here we study a three-orbital model with 1/3 filling (two electrons per site) including the intersite Coulomb interaction ( V ). Using the G W plus extended dynamical mean-field theory, the valence-skipping charge order transition is shown to be driven by V . Most interestingly, the instability to this transition is significantly enhanced in the spin-freezing crossover regime, thereby lowering the critical V to the formation of charge order. This behavior is found to be closely related to the population profile of the atomic multiplet states in the spin-freezing regime. In this regime, maximum spin states are dominant in each total charge subspace with substantial amount of one- and three-electron occupations, which leads to almost equal population of one- and the maximum spin three-electron state. Our finding unveils another feature of the Hund’s metal and has potential implications for the broad range of multiorbital systems as well as the recently discovered charge order in iron pnictides.

Authors:
ORCiD logo; ; ; ORCiD logo
Publication Date:
Research Org.:
Brookhaven National Lab. (BNL), Upton, NY (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1619744
Alternate Identifier(s):
OSTI ID: 1608776
Report Number(s):
BNL-213804-2020-JAAM
Journal ID: ISSN 2397-4648; 19; PII: 221
Grant/Contract Number:  
Computational Materials Science Program; SC0012704
Resource Type:
Published Article
Journal Name:
npj Quantum Materials
Additional Journal Information:
Journal Name: npj Quantum Materials Journal Volume: 5 Journal Issue: 1; Journal ID: ISSN 2397-4648
Publisher:
Nature Publishing Group
Country of Publication:
United Kingdom
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats

Ryee, Siheon, Sémon, Patrick, Han, Myung Joon, and Choi, Sangkook. Nonlocal Coulomb interaction and spin-freezing crossover as a route to valence-skipping charge order. United Kingdom: N. p., 2020. Web. https://doi.org/10.1038/s41535-020-0221-9.
Ryee, Siheon, Sémon, Patrick, Han, Myung Joon, & Choi, Sangkook. Nonlocal Coulomb interaction and spin-freezing crossover as a route to valence-skipping charge order. United Kingdom. https://doi.org/10.1038/s41535-020-0221-9
Ryee, Siheon, Sémon, Patrick, Han, Myung Joon, and Choi, Sangkook. Fri . "Nonlocal Coulomb interaction and spin-freezing crossover as a route to valence-skipping charge order". United Kingdom. https://doi.org/10.1038/s41535-020-0221-9.
@article{osti_1619744,
title = {Nonlocal Coulomb interaction and spin-freezing crossover as a route to valence-skipping charge order},
author = {Ryee, Siheon and Sémon, Patrick and Han, Myung Joon and Choi, Sangkook},
abstractNote = {Abstract Multiorbital systems away from global half-filling host intriguing physical properties promoted by Hund’s coupling. Despite increasing awareness of this regime dubbed Hund’s metal, effect of nonlocal interaction is still elusive. Here we study a three-orbital model with 1/3 filling (two electrons per site) including the intersite Coulomb interaction ( V ). Using the G W plus extended dynamical mean-field theory, the valence-skipping charge order transition is shown to be driven by V . Most interestingly, the instability to this transition is significantly enhanced in the spin-freezing crossover regime, thereby lowering the critical V to the formation of charge order. This behavior is found to be closely related to the population profile of the atomic multiplet states in the spin-freezing regime. In this regime, maximum spin states are dominant in each total charge subspace with substantial amount of one- and three-electron occupations, which leads to almost equal population of one- and the maximum spin three-electron state. Our finding unveils another feature of the Hund’s metal and has potential implications for the broad range of multiorbital systems as well as the recently discovered charge order in iron pnictides.},
doi = {10.1038/s41535-020-0221-9},
journal = {npj Quantum Materials},
number = 1,
volume = 5,
place = {United Kingdom},
year = {2020},
month = {3}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
https://doi.org/10.1038/s41535-020-0221-9

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