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Bulletin of the American Physical Society

Thermodynamic properties of a 2D itinerant ferromagnet - a sign-problem free quantum Monte Carlo study

Shenglong Xu, Yi Li, Congjun Wu

Published Nov 3, 2014• 0 citations

Abstract

The microscopic mechanism of itinerant ferromagnetism is a long-standing problem due to the lack of non-perturbative methods to handle strong magnetic fluctuations of itinerant electrons. We have non-pertubatively studied thermodynamic properties and magnetic phase transitions of a two-dimensional multi-orbital Hubbard model exhibiting ferromagnetic ground states. Quantum Monte-Carlo simulations are employed, which are proved in a wide density region free of the sign problem usually suffered by simulations for fermions. Both Hund's coupling and electron itinerancy are essential for establishing the ferromagnetic coherence. No local magnetic moments exist in the system as a priori, nevertheless, the spin channel remains incoherent showing the Curie-Weiss type spin magnetic susceptibility down to very low temperatures at which the charge channel is already coherent exhibiting a weakly temperature-dependent compressibility. For the SU(2) invariant systems, the spin susceptibility further grows exponentially as approaching zero temperature in two dimensions. In the paramagnetic phase close to the Curie temperature, the momentum space Fermi distributions exhibit strong resemblance to those in the fully polarized state. The long-range ferromagnetic ordering appears when the symmetry is reduced to the Ising class, and the Curie temperature is accurately determined. These simulations provide helpful guidance to searching for novel ferromagnetic materials in both strongly correlated $d$-orbital transition metal oxide layers and the $p$-orbital ultra-cold atom optical lattice systems.

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The microscopic mechanism of itinerant ferromagnetism is a long-standing problem due to the lack of non-perturbative methods to handle strong magnetic fluctuations of itinerant electrons. We have non-pertubatively studied thermodynamic properties and magnetic phase transitions of a two-dimensional multi-orbital Hubbard model exhibiting ferromagnetic ground states. Quantum Monte-Carlo simulations are employed, which are proved in a wide density region free of the sign problem usually suffered by simulations for fermions. Both Hund's coupling and electron itinerancy are essential for establishing the ferromagnetic coherence. No local magnetic moments exist in the system as a priori, nevertheless, the spin channel remains incoherent showing the Curie-Weiss type spin magnetic susceptibility down to very low temperatures at which the charge channel is already coherent exhibiting a weakly temperature-dependent compressibility. For the SU(2) invariant systems, the spin susceptibility further grows exponentially as approaching zero temperature in two dimensions. In the paramagnetic phase close to the Curie temperature, the momentum space Fermi distributions exhibit strong resemblance to those in the fully polarized state. The long-range ferromagnetic ordering appears when the symmetry is reduced to the Ising class, and the Curie temperature is accurately determined. These simulations provide helpful guidance to searching for novel ferromagnetic materials in both strongly correlated

d

-orbital transition metal oxide layers and the

p

-orbital ultra-cold atom optical lattice systems.

The Hubbard model has been widely used to describe magnetism due to itinerant electrons. However, except for the one-dimensional case, no exact solution of the model exists. We have studied the two-dimensional Hubbard model on a square lattice using a Monte Carlo simulation technique. Simulations were performed on lattices of up to 8×8 in spatial size. We will discuss results for thermodynamic properties and correlation functions as a function of temperature and interaction strength. For the half-filled band case, our results indicate that the system exhibits long-range antiferromagnetic order in the ground state for any nonzero interaction, although substantially reduced from the classical Néel state due to both charge and spin fluctuations. For the non-half-filled band case, our results suggest that no long-range magnetic order exists. We also don’t find any indication of short-ranged ferromagnetic correlations in the parameter range studied. We have also studied the predictions of various approximate treatments for this model, particularly the static approximation and the coherent potential approximation (CPA). By comparison with the Monte Carlo results, we discuss the validity of these schemes. Finally, we discuss the effect of changing the band structure on the magnetic properties of the system.

We compute transport and thermodynamic properties of a two-band spin-fermion model describing itinerant fermions in two dimensions interacting via

{Z}_{2}

antiferromagnetic quantum critical fluctuations by means of a sign-problem-free quantum Monte Carlo approach. We show that the phase diagram of this model indeed contains a

d

-wave superconducting phase at low enough temperatures. However, a crucial question that arises is whether a non-Fermi-liquid metallic regime exists above

{T}_{c}

, exhibiting hallmark strange-metal transport phenomenology. Interestingly, we find that this version of the model describes a non-Fermi-liquid metallic regime that displays an approximately

T

-linear resistivity above

{T}_{c}

for a strong fermion-boson interaction. Using the Nernst-Einstein relation, our QMC results also show that this strange metal phase exhibits a crossover from being characterized by a charge compressibility given approximately by ${\ensuremath{\chi}}_{c}\ensuremath{\sim}1/T$ at high temperatures to being described by a charge diffusivity consistent with the scaling ${D}_{c}\ensuremath{\sim}1/T$ at low temperatures. Therefore, our paper adds support to the view that the

{Z}_{2}

antiferromagnetic spin-fermion model at strong coupling can be considered a minimal model that describes both unconventional superconductivity and strange metallicity, which are fundamentally interconnected in many important strongly correlated quantum materials.

Using a quantum Monte Carlo technique, we provide strong evidence for the stability of a saturated ferromagnetic phase in the high-density regime of the two-dimensional infinite-

U

Hubbard model. By decreasing the electron density, we observe a discontinuous transition to a paramagnetic phase, accompanied by a divergence of the susceptibility on the paramagnetic side. This behavior, resulting from a high degeneracy among different spin sectors, is consistent with an infinite-order phase transition. The remarkable stability of itinerant ferromagnetism renews the hope of describing this phenomenon within a purely kinetic mechanism and will facilitate the validation of experimental quantum simulators with cold atoms loaded in optical lattices.

We present a numerically exact study of the Hubbard model with spin-dependent anisotropic hopping on the square lattice using auxiliary-field quantum Monte Carlo method. At half filling, the system undergoes Ising phase transitions on cooling, leading to the formation of Ising-type antiferromagnetic order for repulsive interactions and charge-density wave order for attractive interactions at finite temperatures. By elegantly implementing the sign-problem-free condition and Hubbard-Stratonovich transformations, we achieve significant improvements in precision control of the numerical calculations and obtain highly accurate results of the transition temperatures from weak to strong interactions across representative anisotropies. We further characterize the system by examining the temperature dependence of various thermodynamic properties, including the energy, double occupancy, specific heat, and charge susceptibility. Specifically, we provide unbiased numerical results of the entropy map on temperature-interaction plane, the critical entropy, and the spin, singlon and doublon correlations, all of which are directly measurable in optical lattice experiments. Away from half filling, we explore the behavior of the sign problem and investigate the possible emergence of stripe spin-density wave order in the system with repulsive interaction.

In this project, the location of the phase transition in the two dimensional Ising model will be determined using Monte Carlo simulation with importance sampling. the magnetization per site [m ], energy per site [J ], magnetic susceptibility, specific heat of a Ferromagnetic materials are Calculated as a function of temperature T for 10´10, 20´ 20, 40´ 40 , 50´50 spin lattice interaction by using Monte Carlo Simulation of the 2D Ising Model for some experimental values of ferromagnetic materials such as Gadolinium Chloride ( ) 3 GdCl at Curie temperature c T B = 2.2 J k , and ferromagnetic thin film from Nickel ( ) i N growth on cooper (Cu)at Curie temperature c B T = 2.772 J k , in zero and nonzero magnetic field. It was noticed that above a certain temperature ( ) c T the material will be in a paramagnetic state, this will lead to that the average magnetization will be decrease and the average energy increase, while below that temperature ,it will be in a ferromagnetic state, and the average magnetization will increase and the average energy decrease. Moreover, above a certain temperature spontaneous magnetization will be zero