Skip to main content
OSTI.GOVU.S. Department of Energy Office of Scientific and Technical Information
U.S. Department of Energy
Office of Scientific and Technical Information
 

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

Journal Article · · Physical Review E
 [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)
+ Show Author Affiliations

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.

Research Organization:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Joint Institute for Computational Sciences (JICS)
Sponsoring Organization:
USDOE
Grant/Contract Number:
AC05-00OR22725
OSTI ID:
1271892
Alternate ID(s):
OSTI ID: 1259333
Journal Information:
Physical Review E, Journal Name: Physical Review E Journal Issue: 6 Vol. 93; ISSN 2470-0045
Publisher:
American Physical Society (APS)Copyright Statement
Country of Publication:
United States
Language:
English

References (88)

Quantum Many-Body Problems book January 1979
Microscopic conditions favoring itinerant ferromagnetism: Hund's rule coupling and orbital degeneracy journal October 1998
A high-performance, portable implementation of the MPI message passing interface standard journal September 1996
Nanoscale phase separation in colossal magnetoresistance materials: lessons for the cuprates? journal April 2003
Colossal magnetoresistant materials: the key role of phase separation journal April 2001
Magnetic interactions in iron superconductors: A review journal January 2016
Observation of universal strong orbital-dependent correlation effects in iron chalcogenides journal July 2015
Kinetic frustration and the nature of the magnetic and paramagnetic states in iron pnictides and iron chalcogenides journal September 2011
Magnetism and its microscopic origin in iron-based high-temperature superconductors journal October 2012
New trends in density matrix renormalization journal July 2006
The puzzle of high temperature superconductivity in layered iron pnictides and chalcogenides journal October 2010
Recent advances in determinant quantum Monte Carlo journal March 2013
Gap symmetry and structure of Fe-based superconductors journal October 2011
Magnetic and pairing properties of a two-orbital model for the pnictide superconductors: a quantum Monte Carlo study journal July 2014
The magnetic moment enigma in Fe-based high temperature superconductors journal October 2014
Coherence–incoherence crossover in the normal state of iron oxypnictides and importance of Hund's rule coupling journal February 2009
Discrete Hubbard-Stratonovich transformation for fermion lattice models journal October 1983
Numerical study of the two-dimensional Hubbard model journal July 1989
Sign problem in the numerical simulation of many-electron systems journal May 1990
Ergodicity at large couplings with the determinant Monte Carlo algorithm journal November 1991
Constrained path Monte Carlo method for fermion ground states journal March 1997
Quantum Monte Carlo study of hole binding and pairing correlations in the three-band Hubbard model journal May 1998
Issues and observations on applications of the constrained-path Monte Carlo method to many-fermion systems journal May 1999
A -type antiferromagnetic and C -type orbital-ordered states in LaMnO 3 using cooperative Jahn-Teller phonons journal December 1999
Stripes in a three-chain Hubbard ladder: A comparison of density-matrix renormalization group and constrained-path Monte Carlo results journal February 2000
Single Mott transition in the multiorbital Hubbard model journal October 2004
Numerical algorithm for the double-orbital Hubbard model: Hund-coupled pairing symmetry in the doped case journal November 2004
Magnetic and transport properties of a coupled Hubbard bilayer with electron and hole doping journal April 2008
Origin of multiferroic spiral spin order in the R MnO 3 perovskites journal October 2008
Spatially inhomogeneous phase in the two-dimensional repulsive Hubbard model journal October 2008
Fermi-liquid, non-Fermi-liquid, and Mott phases in iron pnictides and cuprates journal February 2010
Neutron and ARPES constraints on the couplings of the multiorbital Hubbard model for the iron pnictides journal September 2010
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
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
Iron displacements and magnetoelastic coupling in the antiferromagnetic spin-ladder compound BaFe 2 Se 3 journal November 2011
LDA + DMFT study of the effects of correlation in LiFeAs journal March 2012
Orbital-selective magnetism in the spin-ladder iron selenides Ba 1 − x K x Fe 2 Se 3 journal May 2012
Orbital differentiation and the role of orbital ordering in the magnetic state of Fe superconductors journal November 2012
Magnetic states of the two-leg-ladder alkali metal iron selenides A Fe 2 Se 3 journal January 2013
Determinant quantum Monte Carlo study of exciton condensation in the bilayer Hubbard model journal December 2013
Magnetic phase diagram of a five-orbital Hubbard model in the real-space Hartree-Fock approximation varying the electronic density journal January 2014
Magnetic states of the five-orbital Hubbard model for one-dimensional iron-based superconductors journal July 2014
Diverging nematic susceptibility, physical meaning of T * scale, and pseudogap in the spin fermion model for the pnictides journal November 2014
Testing the Monte Carlo–mean field approximation in the one-band Hubbard model journal November 2014
Quantum phase transition between orbital-selective Mott states in Hund's metals journal December 2014
Geometry dependence of the sign problem in quantum Monte Carlo simulations journal July 2015
Orbital selective directional conductor in the two-orbital Hubbard model journal February 2016
Monte Carlo calculations of coupled boson-fermion systems. I journal October 1981
Orbital-Selective Mott Transition out of Band Degeneracy Lifting journal March 2009
Janus-Faced Influence of Hund’s Rule Coupling in Strongly Correlated Materials journal December 2011
Emergence of a Common Energy Scale Close to the Orbital-Selective Mott Transition journal January 2013
Observation of Temperature-Induced Crossover to an Orbital-Selective Mott Phase in A x Fe 2 − y Se 2 ( A = K , Rb) Superconductors journal February 2013
Nematic State of Pnictides Stabilized by Interplay between Spin, Orbital, and Lattice Degrees of Freedom journal July 2013
Exotic Magnetic Order in the Orbital-Selective Mott Regime of Multiorbital Systems journal March 2014
Density matrix formulation for quantum renormalization groups journal November 1992
Pairing Correlations in the Two-Dimensional Hubbard Model journal June 1997
Unveiling New Magnetic Phases of Undoped and Doped Manganites journal June 2003
Non-Fermi-Liquid Behavior and Double-Exchange Physics in Orbital-Selective Mott Systems journal November 2005
The density-matrix renormalization group journal April 2005
Colloquium : The unexpected properties of alkali metal iron selenide superconductors journal May 2013
Orbital-selective Mott-insulator transition in Ca 2 - x Sr x RuO 4 journal February 2002
A Quantum Monte Carlo Method and Its Applications to Multi-Orbital Hubbard Models journal July 1997
Strong Correlations from Hund’s Coupling journal April 2013
Magnetic and Transport Properties of a Coupled Hubbard Bilayer with Electron and Hole Doping text January 2008
Spatially inhomogeneous phase in the two-dimensional repulsive Hubbard model text January 2008
Strong enhancement of d-wave superconducting state in the three-band Hubbard model coupled to an apical oxygen phonon text January 2010
Neutron and ARPES Constraints on the Couplings of the Multiorbital Hubbard Model for the Pnictides text January 2010
Kinetic frustration and the nature of the magnetic and paramagnetic states in iron pnictides and iron chalcogenides text January 2011
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
Orbital differentiation and the role of orbital ordering in the magnetic state of Fe superconductors text January 2012
Magnetism and its microscopic origin in iron-based high-temperature superconductors text January 2012
Nematic State of the Pnictides Stabilized by the Interplay Between Spin, Orbital, and Lattice Degrees of Freedom text January 2013
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
Magnetic and pairing properties of a two-orbital model for the pnictide superconductors: A quantum Monte Carlo study 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
Nanoscale Phase Separation in Colossal Magnetoresistance Materials: A Lesson for the Cuprates? text January 2002
A new numerical algorithm for the double-orbital Hubbard model -- Hund-coupled pairing symmetry in the doped case text January 2004
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
A Quantum Monte Carlo Method and Its Applications to Multi-Orbital Hubbard Models text January 1997
Quantum Monte Carlo Study of Hole Binding and Pairing Correlations in the Three-Band Hubbard Model text January 1997
Stripes in a three-chain Hubbard ladder: a comparison of density-matrix renormalization group and constrained-path Monte Carlo results preprint January 1997
A-type Antiferromagnetic and C-type Orbital-Ordered State in LaMnO$_3$ Using Cooperative Jahn-Teller Phonons text January 1999

Cited By (11)

Interplay between nematic fluctuation and superconductivity in a two-orbital Hubbard model: a quantum Monte Carlo study journal October 2018
Possible cluster pairing correlation in the checkerboard Hubbard model: a quantum Monte Carlo study journal July 2019
Nonlocal correlations in the orbital selective Mott phase of a one-dimensional multiorbital Hubbard model journal December 2016
Orbital-selective Mott phase in multiorbital models for iron pnictides and chalcogenides journal September 2017
Density matrix renormalization group study of a three-orbital Hubbard model with spin-orbit coupling in one dimension journal October 2017
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
Quantum Monte Carlo study of the $S_4$ symmetric microscopic model for iron-based superconductors preprint January 2014
Non-local correlations in the orbital selective Mott phase of a one dimensional multi-orbital Hubbard model text January 2016
Density matrix renormalization group study of a three-orbital Hubbard model with spin-orbit coupling in one dimension text January 2017
Interplay between nematic fluctuation and superconductivity in the two-orbital Hubbard model: A quantum Monte Carlo study text January 2018

Similar Records

Nonlocal correlations in the orbital selective Mott phase of a one-dimensional multiorbital Hubbard model
Journal Article · Sun Dec 11 23:00:00 EST 2016 · Physical Review B · OSTI ID:1376329
Spin dynamics of the block orbital-selective Mott phase
Journal Article · Thu Sep 13 00:00:00 EDT 2018 · Nature Communications · OSTI ID:1471827
Phase competition in a one-dimensional three-orbital Hubbard-Holstein model
Journal Article · Thu May 10 00:00:00 EDT 2018 · Physical Review B · OSTI ID:1474640

Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
97 MATHEMATICS AND COMPUTING