skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Characterizing the three-orbital Hubbard model with determinant quantum Monte Carlo

Journal Article · · Physical Review B
 [1];  [2];  [3];  [1];  [4];  [5];  [6];  [7];  [1]
  1. Stanford Univ., Stanford, CA (United States); SLAC National Accelerator Lab., Menlo Park, CA (United States)
  2. Argonne National Lab. (ANL), Argonne, IL (United States); Univ. of Alabama, Birmingham, AL (United States)
  3. SLAC National Accelerator Lab., Menlo Park, CA (United States); Stanford Univ., Stanford, CA (United States)
  4. Stanford Univ., Stanford, CA (United States); SLAC National Accelerator Lab., Menlo Park, CA (United States); Cornell Univ., Ithaca, NY (United States)
  5. SLAC National Accelerator Lab., Menlo Park, CA (United States); Univ. of North Dakota, Grand Forks, ND (United States)
  6. Univ. of California, Davis, CA (United States)
  7. Univ. of Tennessee, Knoxville, TN (United States)

We report a Determinant Quantum Monte Carlo investigation which quantifies the behavior of the susceptibility and the entropy in the framework of the periodic Anderson model (PAM), focusing on the evolution with different degree of conduction electron (c) local moment (f) hybridization. These results capture the behavior observed in several experiments, including the universal behavior of the NMR Knight shift anomaly below the crossover temperature, T . We find that T is a measure of the onset of cf correlations and grows with increasing hybridization. These results suggest that the NMR Knight shift and spinlattice relaxation rate measurements in nonFermi liquid materials are strongly influenced by temperaturedependent hybridization processes. Our results provide a microscopic basis for the phenomenological twofluid model of Kondo lattice behavior, and its evolution with pressure and temperature.

Research Organization:
SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States); Univ. of California, Davis, CA (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE National Nuclear Security Administration (NNSA); National Science Foundation (NSF)
Grant/Contract Number:
AC02-76SF00515; AC02-06CH11357; Er-046169; AC02-05CH11231; 1147470; NA0002908
OSTI ID:
1256712
Alternate ID(s):
OSTI ID: 1250190; OSTI ID: 1361069
Report Number(s):
SLAC-PUB-16554; PRBMDO
Journal Information:
Physical Review B, Vol. 93, Issue 15; ISSN 2469-9950
Publisher:
American Physical Society (APS)Copyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 40 works
Citation information provided by
Web of Science

References (92)

ARPACK Users' Guide book January 1998
Bayesian inference and the analytic continuation of imaginary-time quantum Monte Carlo data journal May 1996
Effect of strong correlations on the high energy anomaly in hole- and electron-doped high- T c superconductors journal September 2009
Effective transfer for singlets formed by hole doping in the high-Tc superconductors journal October 1989
Persistent spin excitations in doped antiferromagnets revealed by resonant inelastic light scattering journal February 2014
Scaling of the transition temperature of hole-doped cuprate superconductors with the charge-transfer energy journal November 2012
Evidence for stripe correlations of spins and holes in copper oxide superconductors journal June 1995
The density-matrix renormalization group in the age of matrix product states journal January 2011
Optical studies of gap, exchange, and hopping energies in the insulating cuprates journal December 1990
Stripe phases in high-temperature superconductors journal August 1999
The dynamics of a doped hole in a cuprate is not controlled by spin fluctuations journal October 2014
Impact of an oxygen dopant in Bi 2 Sr 2 CaCu 2 O 8+δ journal May 2009
Electron correlations in narrow energy bands journal November 1963
Charge transfer excitations and superconductivity in “ionic” metals journal June 1987
Matrix product states, projected entangled pair states, and variational renormalization group methods for quantum spin systems journal March 2008
New Approach to the Theory of Superexchange Interactions journal July 1959
Correlated electrons in high-temperature superconductors journal July 1994
Effective Hamiltonian for the superconducting Cu oxides journal March 1988
Non-Fermi-liquid states and pairing instability of a general model of copper oxide metals journal June 1997
Pseudogap Phase and the Quantum-Critical Point in Copper-Oxide Metals journal October 1999
Theory of the pseudogap state of the cuprates journal April 2006
Theory of polarized neutron scattering in the loop-ordered phase of cuprates journal July 2012
High-Spin Polaron in Lightly Doped CuO 2 Planes journal January 2011
Electronic band properties and superconductivity in La 2 y X y CuO 4 journal March 1987
Theory of high- T c superconductivity in oxides journal June 1987
Optical weights and waterfalls in doped charge-transfer insulators: A local density approximation and dynamical mean-field theory study of La 2 x Sr x CuO 4 journal October 2008
Correlation strength, gaps, and particle-hole asymmetry in high- T c cuprates: A dynamical mean field study of the three-band copper-oxide model journal August 2009
Unraveling the Nature of Charge Excitations in La 2 CuO 4 with Momentum-Resolved Cu K -Edge Resonant Inelastic X-Ray Scattering journal October 2010
Theory of oxygen K edge x-ray absorption spectra of cuprates journal March 2010
Doping evolution of the oxygen K -edge x-ray absorption spectra of cuprate superconductors using a three-orbital Hubbard model journal April 2013
Spatial Correlations and the Insulating Phase of the High- T c Cuprates: Insights from a Configuration-Interaction-Based Solver for Dynamical Mean Field Theory journal January 2015
Numerical exploration of spontaneous broken symmetries in multiorbital Hubbard models journal December 2014
Monte Carlo calculations of coupled boson-fermion systems. I journal October 1981
Numerical study of the two-dimensional Hubbard model journal July 1989
Three-band Hubbard model: A Monte Carlo study journal May 1990
Antiferromagnetic, charge-transfer, and pairing correlations in the three-band Hubbard model journal July 1991
Quantum Monte Carlo Evidence for Superconductivity in the Three-Band Hubbard Model in Two Dimensions journal June 1996
Spectral Weight of the Hubbard Model through Cluster Perturbation Theory journal January 2000
Cluster perturbation theory for Hubbard models journal August 2002
The density-matrix renormalization group journal April 2005
Doping asymmetry and striping in a three-orbital CuO 2 Hubbard model journal November 2015
Dynamical mean-field theory of strongly correlated fermion systems and the limit of infinite dimensions journal January 1996
Combined density functional and dynamical cluster quantum Monte Carlo calculations of the three-band Hubbard model for hole-doped cuprate superconductors journal July 2008
Imaginary-Time Matrix Product State Impurity Solver for Dynamical Mean-Field Theory journal November 2015
Apex oxygen and critical temperature in copper oxide superconductors: Universal correlation with the stability of local singlets journal February 1991
Local-density functional and on-site correlations: The electronic structure of La 2 CuO 4 and LaCuO 3 journal May 1994
Calculation of Coulomb-interaction parameters for La 2 CuO 4 using a constrained-density-functional approach journal May 1989
Consistent description of high- T c superconductors with the three-band Hubbard model journal January 1992
Topological origin of the fermion sign problem journal March 2016
Geometry dependence of the sign problem in quantum Monte Carlo simulations journal July 2015
Direct comparison of angle-resolved photoemission and numerical simulations for high- T c superconductors journal March 1992
Doping evolution of spin and charge excitations in the Hubbard model journal November 2015
Progress and perspectives on electron-doped cuprates journal September 2010
Charged magnetic domain lines and the magnetism of high- T c oxides journal October 1989
Frustrated electronic phase separation and high-temperature superconductors journal May 1993
Magnetism in La2CuO4 based compounds journal April 1989
Soliton Lattice Modulation of Incommensurate Spin Density Wave in Two Dimensional Hubbard Model -A Mean Field Study- journal March 1990
Spectroscopic evidence for strongly correlated electronic states in La-Sr-Cu and Y-Ba-Cu oxides journal June 1987
Metal-insulator transitions journal October 1998
Band gaps and electronic structure of transition-metal compounds journal July 1985
Spectral function of holes in the Emery model journal December 1993
Single Hole Dynamics in the CuO 2 Plane at Half Filling journal January 1997
Calculated Momentum Dependence of Zhang-Rice States in Transition Metal Oxides journal February 2008
Doping evolution of Zhang-Rice singlet spectral weight: A comprehensive examination by x-ray absorption spectroscopy journal October 2013
Stability of the Zhang-Rice Singlet with Doping in Lanthanum Strontium Copper Oxide Across the Superconducting Dome and Above journal July 2015
Momentum and Energy Dependence of the Anomalous High-Energy Dispersion in the Electronic Structure of High Temperature Superconductors journal December 2007
Theory of the waterfall phenomenon in cuprate superconductors journal April 2011
Origin of strong dispersion in Hubbard insulators journal August 2015
Cu-O network dependence of optical charge-transfer gaps and spin-pair excitations in single- CuO 2 -layer compounds journal June 1990
Optical spectra of La 2 x Sr x CuO 4 : Effect of carrier doping on the electronic structure of the CuO 2 plane journal April 1991
Charge-transfer spectrum and its temperature dependence in La 2 CuO 4 journal August 1992
Intrinsic electron and hole bands in electron-doped cuprate superconductors journal January 2009
Metal-insulator transitions journal June 1991
Charge transfer excitations and superconductivity in “ionic” metals journal December 1993
Consistent Description of High- T c Superconductors with the Three-Band Hubbard Model journal July 1992
Correlation Strength, Gaps and Particle-Hole Asymmetry in High-Tc Cuprates: a Dynamical Mean Field Study of the Three-Band Copper-Oxide Model text January 2008
Effect of strong correlations on the high energy anomaly in hole- and electron-doped high-Tc superconductors text January 2008
Progress and perspectives on the electron-doped cuprates text January 2009
Theory of oxygen K-edge x-ray absorption spectra of cuprates text January 2010
The density-matrix renormalization group in the age of matrix product states text January 2010
Theory of the waterfall phenomenon in cuprate superconductors text January 2010
High-spin polaron in lightly doped CuO$_2$ planes text January 2010
Scaling of the transition temperature of hole-doped cuprate superconductors with the charge-transfer energy text January 2011
Theory of Polarized Neutron Scattering in the Loop Ordered Phase of Cuprates text January 2012
Doping evolution of Zhang-Rice singlet spectral weight: a comprehensive examination by x-ray absorption spectroscopy text January 2013
Persistent spin excitations in doped antiferromagnets revealed by resonant inelastic light scattering text January 2013
Spatial Correlations and the Insulating Phase of the High-$T_c$ Cuprates: Insights from a Configuration-Interaction-Based Solver for Dynamical Mean Field Theory text January 2013
Numerical exploration of spontaneous broken symmetries in multi-orbital Hubbard models text January 2014
The dynamics of a doped hole in cuprates is not controlled by spin fluctuations text January 2014
Origin of Strong Dispersion in Hubbard Insulators text January 2015
The density-matrix renormalization group text January 2004
Correlated Electrons in High Temperature Superconductors text January 1993

Cited By (6)

Metal-insulator transition in the ground state of the three-band Hubbard model at half filling journal April 2019
Superconducting and pseudogap transition temperatures in high- T c cuprates and the T c dependence on pressure journal February 2020
Alleviating the sign problem in quantum Monte Carlo simulations of spin-orbit-coupled multiorbital Hubbard models journal January 2020
Effect of Short-Range Correlations on Spectral Properties of Doped Mott Insulators journal November 2018
Phenomenological three-orbital spin-fermion model for cuprates journal July 2018
Phenomenological Three-Orbital Spin-Fermion Model for Cuprates text January 2018

Similar Records

Universal Knight shift anomaly in the periodic Anderson model
Journal Article · Fri Dec 12 00:00:00 EST 2014 · Physical Review. B, Condensed Matter and Materials Physics · OSTI ID:1256712

Knight-shift anomalies in heavy-electron materials
Journal Article · Sat Aug 01 00:00:00 EDT 1998 · Physical Review, B: Condensed Matter · OSTI ID:1256712

Coherence temperature in the diluted periodic Anderson model
Journal Article · Thu May 09 00:00:00 EDT 2019 · Physical Review B · OSTI ID:1256712