DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Orbital-selective Mott phases of a one-dimensional three-orbital Hubbard model studied using computational techniques

Abstract

A recently introduced one-dimensional three-orbital Hubbard model displays orbital-selective Mott phases with exotic spin arrangements such as spin block states [J. Rincón et al., Phys. Rev. Lett. 112, 106405 (2014)]. In this paper we show that the constrained-path quantum Monte Carlo (CPQMC) technique can accurately reproduce the phase diagram of this multiorbital one-dimensional model, paving the way to future CPQMC studies in systems with more challenging geometries, such as ladders and planes. The success of this approach relies on using the Hartree-Fock technique to prepare the trial states needed in CPQMC. In addition, we study a simplified version of the model where the pair-hopping term is neglected and the Hund coupling is restricted to its Ising component. The corresponding phase diagrams are shown to be only mildly affected by the absence of these technically difficult-to-implement terms. This is confirmed by additional density matrix renormalization group and determinant quantum Monte Carlo calculations carried out for the same simplified model, with the latter displaying only mild fermion sign problems. Lastly, we conclude that these methods are able to capture quantitatively the rich physics of the several orbital-selective Mott phases (OSMP) displayed by this model, thus enabling computational studies of the OSMP regimemore » in higher dimensions, beyond static or dynamic mean-field approximations.« less

Authors:
 [1];  [2];  [3];  [2];  [3];  [3];  [4];  [2];  [2]
  1. Univ. of Tennessee, Knoxville, TN (United States); Beijing Normal University, Beijing (China)
  2. Univ. of Tennessee, Knoxville, TN (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  3. Univ. of Tennessee, Knoxville, TN (United States)
  4. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Publication Date:
Research Org.:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Joint Institute for Computational Sciences (JICS)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1271892
Alternate Identifier(s):
OSTI ID: 1259333
Grant/Contract Number:  
AC05-00OR22725
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review E
Additional Journal Information:
Journal Volume: 93; Journal Issue: 6; Journal ID: ISSN 2470-0045
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
97 MATHEMATICS AND COMPUTING; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS

Citation Formats

Liu, Guangkun, Kaushal, Nitin, Liu, Shaozhi, Bishop, Christopher B., Wang, Yan, Johnston, Steve, Alvarez, Gonzalo, Moreo, Adriana, and Dagotto, Elbio R. Orbital-selective Mott phases of a one-dimensional three-orbital Hubbard model studied using computational techniques. United States: N. p., 2016. Web. doi:10.1103/PhysRevE.93.063313.
Liu, Guangkun, Kaushal, Nitin, Liu, Shaozhi, Bishop, Christopher B., Wang, Yan, Johnston, Steve, Alvarez, Gonzalo, Moreo, Adriana, & Dagotto, Elbio R. Orbital-selective Mott phases of a one-dimensional three-orbital Hubbard model studied using computational techniques. United States. https://doi.org/10.1103/PhysRevE.93.063313
Liu, Guangkun, Kaushal, Nitin, Liu, Shaozhi, Bishop, Christopher B., Wang, Yan, Johnston, Steve, Alvarez, Gonzalo, Moreo, Adriana, and Dagotto, Elbio R. Fri . "Orbital-selective Mott phases of a one-dimensional three-orbital Hubbard model studied using computational techniques". United States. https://doi.org/10.1103/PhysRevE.93.063313. https://www.osti.gov/servlets/purl/1271892.
@article{osti_1271892,
title = {Orbital-selective Mott phases of a one-dimensional three-orbital Hubbard model studied using computational techniques},
author = {Liu, Guangkun and Kaushal, Nitin and Liu, Shaozhi and Bishop, Christopher B. and Wang, Yan and Johnston, Steve and Alvarez, Gonzalo and Moreo, Adriana and Dagotto, Elbio R.},
abstractNote = {A recently introduced one-dimensional three-orbital Hubbard model displays orbital-selective Mott phases with exotic spin arrangements such as spin block states [J. Rincón et al., Phys. Rev. Lett. 112, 106405 (2014)]. In this paper we show that the constrained-path quantum Monte Carlo (CPQMC) technique can accurately reproduce the phase diagram of this multiorbital one-dimensional model, paving the way to future CPQMC studies in systems with more challenging geometries, such as ladders and planes. The success of this approach relies on using the Hartree-Fock technique to prepare the trial states needed in CPQMC. In addition, we study a simplified version of the model where the pair-hopping term is neglected and the Hund coupling is restricted to its Ising component. The corresponding phase diagrams are shown to be only mildly affected by the absence of these technically difficult-to-implement terms. This is confirmed by additional density matrix renormalization group and determinant quantum Monte Carlo calculations carried out for the same simplified model, with the latter displaying only mild fermion sign problems. Lastly, we conclude that these methods are able to capture quantitatively the rich physics of the several orbital-selective Mott phases (OSMP) displayed by this model, thus enabling computational studies of the OSMP regime in higher dimensions, beyond static or dynamic mean-field approximations.},
doi = {10.1103/PhysRevE.93.063313},
journal = {Physical Review E},
number = 6,
volume = 93,
place = {United States},
year = {Fri Jun 24 00:00:00 EDT 2016},
month = {Fri Jun 24 00:00:00 EDT 2016}
}

Journal Article:

Citation Metrics:
Cited by: 14 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

The puzzle of high temperature superconductivity in layered iron pnictides and chalcogenides
journal, October 2010


Gap symmetry and structure of Fe-based superconductors
journal, October 2011


Colloquium : The unexpected properties of alkali metal iron selenide superconductors
journal, May 2013


Magnetism and its microscopic origin in iron-based high-temperature superconductors
journal, October 2012

  • Dai, Pengcheng; Hu, Jiangping; Dagotto, Elbio
  • Nature Physics, Vol. 8, Issue 10
  • DOI: 10.1038/nphys2438

The magnetic moment enigma in Fe-based high temperature superconductors
journal, October 2014


Magnetic interactions in iron superconductors: A review
journal, January 2016

  • Bascones, Elena; Valenzuela, Belén; Calderón, Maria José
  • Comptes Rendus Physique, Vol. 17, Issue 1-2
  • DOI: 10.1016/j.crhy.2015.05.004

Exotic Magnetic Order in the Orbital-Selective Mott Regime of Multiorbital Systems
journal, March 2014


Quantum phase transition between orbital-selective Mott states in Hund's metals
journal, December 2014


Orbital-selective Mott-insulator transition in Ca 2 - x Sr x RuO 4
journal, February 2002

  • Anisimov, V. I.; Nekrasov, I. A.; Kondakov, D. E.
  • The European Physical Journal B, Vol. 25, Issue 2
  • DOI: 10.1140/epjb/e20020021

Strong Correlations from Hund’s Coupling
journal, April 2013


Observation of universal strong orbital-dependent correlation effects in iron chalcogenides
journal, July 2015

  • Yi, M.; Liu, Z-K; Zhang, Y.
  • Nature Communications, Vol. 6, Issue 1
  • DOI: 10.1038/ncomms8777

Single Mott transition in the multiorbital Hubbard model
journal, October 2004


Non-Fermi-Liquid Behavior and Double-Exchange Physics in Orbital-Selective Mott Systems
journal, November 2005


Orbital-Selective Mott Transition out of Band Degeneracy Lifting
journal, March 2009


Fermi-liquid, non-Fermi-liquid, and Mott phases in iron pnictides and cuprates
journal, February 2010


Janus-Faced Influence of Hund’s Rule Coupling in Strongly Correlated Materials
journal, December 2011


Orbital differentiation and the role of orbital ordering in the magnetic state of Fe superconductors
journal, November 2012


Emergence of a Common Energy Scale Close to the Orbital-Selective Mott Transition
journal, January 2013


Coherence–incoherence crossover in the normal state of iron oxypnictides and importance of Hund's rule coupling
journal, February 2009


Neutron and ARPES constraints on the couplings of the multiorbital Hubbard model for the iron pnictides
journal, September 2010


Kinetic frustration and the nature of the magnetic and paramagnetic states in iron pnictides and iron chalcogenides
journal, September 2011

  • Yin, Z. P.; Haule, K.; Kotliar, G.
  • Nature Materials, Vol. 10, Issue 12
  • DOI: 10.1038/nmat3120

LDA + DMFT study of the effects of correlation in LiFeAs
journal, March 2012


Ergodicity at large couplings with the determinant Monte Carlo algorithm
journal, November 1991

  • Scalettar, Richard T.; Noack, Reinhard M.; Singh, Rajiv R. P.
  • Physical Review B, Vol. 44, Issue 19
  • DOI: 10.1103/PhysRevB.44.10502

Nematic State of Pnictides Stabilized by Interplay between Spin, Orbital, and Lattice Degrees of Freedom
journal, July 2013


Diverging nematic susceptibility, physical meaning of T * scale, and pseudogap in the spin fermion model for the pnictides
journal, November 2014


Iron displacements and magnetoelastic coupling in the antiferromagnetic spin-ladder compound BaFe 2 Se 3
journal, November 2011


Orbital-selective magnetism in the spin-ladder iron selenides Ba 1 x K x Fe 2 Se 3
journal, May 2012


Magnetic states of the two-leg-ladder alkali metal iron selenides A Fe 2 Se 3
journal, January 2013


Magnetic state of K 0.8 Fe 1.6 Se 2 from a five-orbital Hubbard model in the Hartree-Fock approximation
journal, October 2011


Magnetic states of the five-orbital Hubbard model for one-dimensional iron-based superconductors
journal, July 2014


Colossal magnetoresistant materials: the key role of phase separation
journal, April 2001


Density matrix formulation for quantum renormalization groups
journal, November 1992


The density-matrix renormalization group
journal, April 2005


New trends in density matrix renormalization
journal, July 2006


Monte Carlo calculations of coupled boson-fermion systems. I
journal, October 1981


Numerical study of the two-dimensional Hubbard model
journal, July 1989


Constrained path Monte Carlo method for fermion ground states
journal, March 1997


Pairing Correlations in the Two-Dimensional Hubbard Model
journal, June 1997


Magnetic and pairing properties of a two-orbital model for the pnictide superconductors: a quantum Monte Carlo study
journal, July 2014


Issues and observations on applications of the constrained-path Monte Carlo method to many-fermion systems
journal, May 1999


Geometry dependence of the sign problem in quantum Monte Carlo simulations
journal, July 2015


Sign problem in the numerical simulation of many-electron systems
journal, May 1990


Testing the Monte Carlo–mean field approximation in the one-band Hubbard model
journal, November 2014


Orbital selective directional conductor in the two-orbital Hubbard model
journal, February 2016


Quantum Monte Carlo study of hole binding and pairing correlations in the three-band Hubbard model
journal, May 1998


Strong enhancement of d -wave superconducting state in the three-band Hubbard model coupled to an apical oxygen phonon
journal, February 2011


Pairing in graphene: A quantum Monte Carlo study
journal, September 2011


Spatially inhomogeneous phase in the two-dimensional repulsive Hubbard model
journal, October 2008


Discrete Hubbard-Stratonovich transformation for fermion lattice models
journal, October 1983


Numerical algorithm for the double-orbital Hubbard model: Hund-coupled pairing symmetry in the doped case
journal, November 2004


A high-performance, portable implementation of the MPI message passing interface standard
journal, September 1996


Recent advances in determinant quantum Monte Carlo
journal, March 2013


Magnetic and transport properties of a coupled Hubbard bilayer with electron and hole doping
journal, April 2008


Determinant quantum Monte Carlo study of exciton condensation in the bilayer Hubbard model
journal, December 2013


Microscopic conditions favoring itinerant ferromagnetism: Hund's rule coupling and orbital degeneracy
journal, October 1998


A Quantum Monte Carlo Method and Its Applications to Multi-Orbital Hubbard Models
journal, July 1997

  • Motome, Yukitoshi; Imada, Masatoshi
  • Journal of the Physical Society of Japan, Vol. 66, Issue 7
  • DOI: 10.1143/JPSJ.66.1872

Unveiling New Magnetic Phases of Undoped and Doped Manganites
journal, June 2003


A -type antiferromagnetic and C -type orbital-ordered states in LaMnO 3 using cooperative Jahn-Teller phonons
journal, December 1999


Origin of multiferroic spiral spin order in the R MnO 3 perovskites
journal, October 2008


Nanoscale phase separation in colossal magnetoresistance materials: lessons for the cuprates?
journal, April 2003


Quantum Many-Body Problems
book, January 1979


Janus-faced influence of the Hund's rule coupling in strongly correlated materials
text, January 2011


Emergence of a common energy scale close to the orbital-selective Mott transition
text, January 2012


Magnetism and its microscopic origin in iron-based high-temperature superconductors
text, January 2012


Determinant quantum Monte Carlo study of exciton condensation in the bilayer Hubbard model
text, January 2013


Exotic magnetic order in the orbital-selective Mott regime of multiorbital systems
text, January 2014


Testing the Monte Carlo - Mean Field approximation in the one-band Hubbard model
text, January 2014


Magnetic interactions in iron superconductors: A review
text, January 2015


The density-matrix renormalization group
text, January 2004


A Constrained Path Monte Carlo Method for Fermion Ground States
text, January 1996


Pairing Correlations in the Two-Dimensional Hubbard Model
text, January 1997


Works referencing / citing this record:

Interplay between nematic fluctuation and superconductivity in a two-orbital Hubbard model: a quantum Monte Carlo study
journal, October 2018

  • Liu, Guangkun; Fang, Shichao; Zheng, Xiaojun
  • Journal of Physics: Condensed Matter, Vol. 30, Issue 44
  • DOI: 10.1088/1361-648x/aae289

Possible cluster pairing correlation in the checkerboard Hubbard model: a quantum Monte Carlo study
journal, July 2019

  • Wu, Yongzheng; Fang, Shichao; Liu, Guangkun
  • Journal of Physics: Condensed Matter, Vol. 31, Issue 37
  • DOI: 10.1088/1361-648x/ab25cc

Block excitonic condensate at n = 3.5 in a spin-orbit coupled t 2 g multiorbital Hubbard model
journal, April 2019


Quantum Monte Carlo study of the S4 symmetric microscopic model for iron-based superconductors
journal, February 2019

  • Liu, Guangkun; Huang, Zhong-Bing; Wang, Yong-Jun
  • The European Physical Journal B, Vol. 92, Issue 2
  • DOI: 10.1140/epjb/e2019-90472-8

Quantum Monte Carlo study of the $S_4$ symmetric microscopic model for iron-based superconductors
preprint, January 2014