arXiv subjects

J. E. Gubernatis

Publications and source records attributed to J. E. Gubernatis.

At least 19 recordsLinked to original sources

arXiv2015

Triplet $p+ip$ paring correlation in doped Kane-Mele-Hubbard model: A quantum Monte Carlo study

By using the constrained-phase quantum Monte Carlo method, we performed a systematic study of the pairing correlations in the ground state of the doped Kane-Mele-Hubbard model on a honeycomb lattice. We find that pairing correlations with $d+id$ symmetry dominate close to half filling, but pairing correlations with $p+ip$ symmetry dominate as hole doping moves the system below three-quarters filling. We correlate these behaviors of the pairing correlations with the topology of the Fermi surfaces of the non-interacting problem. We also find that the effective pairing correlation is enhanced greatly as the interaction increases, and these superconducting correlations are robust against varying the spin-orbit coupling strength. Our numerical results suggest a possible way to realize spin triplet superconductivity in doped honeycomb-like materials or ultracold atoms in optical traps.

cond-mat.str-el↗

arXiv2013

Magnetic Impurity Affected by Spin-Orbit Coupling: Behavior near a Topological Phase Transition

We investigate the effect of spin-orbit coupling on the behavior of magnetic impurity at the edge of a zigzag graphene ribbon by means of quantum Monte Carlo simulations. A peculiar interplay of Kane-Mele type spin-orbit and impurity-host coupling is found to affect local properties such as the impurity magnetic moment and spectral densities. The special helical nature of the topological insulator on the edge is found to affect nonlocal quantities, such as the two-particle and spin-spin correlation functions linking electrons on the impurity with those in the conduction band.

cond-mat.str-el↗

arXiv2012

Behavior of a Magnetic Impurity in Graphene in the Presence of a Vacancy

With quantum Monte Carlo methods, we investigate the consequences of placing a magnetic adatom adjacent to a vacancy in a graphene sheet. We find that instead of the adatom properties depending on the energy of the adatom orbital, as in a single impurity problem, they develop a dependence on the energy of the split localized state associated with the single vacancy problem. Shifting the chemical potential through this experimentally more accessible energy scale reveals novel behavior in the spectral density, magnetic susceptibility, and the correlations of the adatom spin and charge with those of the conduction electrons. In general, the behavior of the adatom in the presence of a vacancy differs significantly from its behavior in the absence of a vacancy.

cond-mat.str-el↗

arXiv2011

Magnetic Impurities in Graphene

We used a quantum Monte Carlo method to study the magnetic impurity adatoms on graphene. We found that by tuning the chemical potential we could switch the values of the impurity's local magnet moment between relatively large and small values. Our computations of the impurity's spectral density found its behavior to differ significantly from that of an impurity in a normal metal and our computations of the charge-charge and spin-spin correlations between the impurity and the conduction band electrons found them to be strongly suppressed. In general our results are consistent with those from poor man's scaling and numerical renormalization group methods.

cond-mat.str-el↗

arXiv2011

An Infinite Swapping Approach to the Rare-Event Sampling Problem

We describe a new approach to the rare-event Monte Carlo sampling problem. This technique utilizes a symmetrization strategy to create probability distributions that are more highly connected and thus more easily sampled than their original, potentially sparse counterparts. After discussing the formal outline of the approach and devising techniques for its practical implementation, we illustrate the utility of the technique with a series of numerical applications to Lennard-Jones clusters of varying complexity and rare-event character.

cond-mat.stat-mech↗

arXiv2010

Tin telluride: a weakly co-elastic metal

We report resonant ultrasound spectroscopy (RUS), dilatometry/magnetostriction, magnetotransport, magnetization, specific heat, and $^{119}$Sn Mössbauer spectroscopy measurements on SnTe and Sn$_{0.995}$Cr$_{0.005}$Te. Hall measurements at $T=77$ K indicate that our Bridgman-grown single crystals have a $p$-type carrier concentration of $3.4 \times 10^{19}$ cm$^{-3}$ and that our Cr-doped crystals have an $n$-type concentration of $5.8 \times 10^{22}$ cm$^{-3}$. Although our SnTe crystals are diamagnetic over the temperature range $2\, \text{K} \leq T \leq 1100\, \text{K}$, the Cr-doped crystals are room temperature ferromagnets with a Curie temperature of 294 K. For each sample type, three-terminal capacitive dilatometry measurements detect a subtle 0.5 micron distortion at $T_c \approx 85$ K. Whereas our RUS measurements on SnTe show elastic hardening near the structural transition, pointing to co-elastic behavior, similar measurements on Sn$_{0.995}$Cr$_{0.005}$Te show a pronounced softening, pointing to ferroelastic behavior. Effective Debye temperature, $θ_D$, values of SnTe obtained from $^{119}$Sn Mössbauer studies show a hardening of phonons in the range 60--115K ($θ_D$ = 162K) as compared with the 100--300K range ($θ_D$ = 150K). In addition, a precursor softening extending over approximately 100 K anticipates this collapse at the critical temperature, and quantitative analysis over three decades of its reduced modulus finds $ΔC_{44}/C_{44}=A|(T-T_0)/T_0|^{-κ}$ with $κ= 0.50 \pm 0.02 $, a value indicating a three-dimensional softening of phonon branches at a temperature $T_0 \sim 75$ K, considerably below $T_c$. We suggest that the differences in these two types of elastic behaviors lie in the absence of elastic domain wall motion in the one case and their nucleation in the other.

cond-mat.mtrl-sci↗

arXiv2010

Band structure of SnTe studied by Photoemission Spectroscopy

We present an angle-resolved photoemission spectroscopy study of the electronic structure of SnTe, and compare the experimental results to ab initio band structure calculations as well as a simplified tight-binding model of the p-bands. Our study reveals the conjectured complex Fermi surface structure near the L-points showing topological changes in the bands from disconnected pockets, to open tubes, and then to cuboids as the binding energy increases, resolving lingering issues about the electronic structure. The chemical potential at the crystal surface is found to be 0.5eV below the gap, corresponding to a carrier density of p =1.14x10^{21} cm^{-3} or 7.2x10^{-2} holes per unit cell. At a temperature below the cubic-rhombohedral structural transition a small shift in spectral energy of the valance band is found, in agreement with model predictions.

cond-mat.mtrl-sci↗

arXiv2010

Comparative Monte Carlo Efficiency by Monte Carlo Analysis

We propose a modified power method for computing the subdominant eigenvalue $λ_2$ of a matrix or continuous operator. Here we focus on defining simple Monte Carlo methods for its application. The methods presented use random walkers of mixed signs to represent the subdominant eigenfuction. Accordingly, the methods must cancel these signs properly in order to sample this eigenfunction faithfully. We present a simple procedure to solve this sign problem and then test our Monte Carlo methods by computing the $λ_2$ of various Markov chain transition matrices. We first computed ${λ_2}$ for several one and two dimensional Ising models, which have a discrete phase space, and compared the relative efficiencies of the Metropolis and heat-bath algorithms as a function of temperature and applied magnetic field. Next, we computed $λ_2$ for a model of an interacting gas trapped by a harmonic potential, which has a mutidimensional continuous phase space, and studied the efficiency of the Metropolis algorithm as a function of temperature and the maximum allowable step size $Δ$. Based on the $λ_2$ criterion, we found for the Ising models that small lattices appear to give an adequate picture of comparative efficiency and that the heat-bath algorithm is more efficient than the Metropolis algorithm only at low temperatures where both algorithms are inefficient. For the harmonic trap problem, we found that the traditional rule-of-thumb of adjusting $Δ$ so the Metropolis acceptance rate is around 50% range is often sub-optimal. In general, as a function of temperature or $Δ$, $λ_2$ for this model displayed trends defining optimal efficiency that the acceptance ratio does not. The cases studied also suggested that Monte Carlo simulations for a continuum model are likely more efficient than those for a discretized version of the model.

cond-mat.stat-mech↗

arXiv2008

Sewing Algorithm

We present a procedure that in many cases enables the Monte Carlo sampling of states of a large system from the sampling of states of a smaller system. We illustrate this procedure, which we call the sewing algorithm, for sampling states from the transfer matrix of the two-dimensional Ising model.

cond-mat.stat-mech↗

arXiv2008

Monte Carlo Determination of Multiple Extremal Eigenpairs

We present a Monte Carlo algorithm that allows the simultaneous determination of a few extremal eigenpairs of a very large matrix without the need to compute the inner product of two vectors or store all the components of any one vector. The new algorithm, a Monte Carlo implementation of a deterministic one we recently benchmarked, is an extension of the power method. In the implementation presented, we used a basic Monte Carlo splitting and termination method called the comb, incorporated the weight cancellation method of Arnow {\it et al.}, and exploited a new sampling method, the sewing method, that does a large state space sampling as a succession of small state space samplings. We illustrate the effectiveness of the algorithm by its determination of the two largest eigenvalues of the transfer matrices for variously-sized two-dimensional, zero field Ising models. While very likely useful for other transfer matrix problems, the algorithm is however quite general and should find application to a larger variety of problems requiring a few dominant eigenvalues of a matrix.

physics.comp-ph↗

arXiv2008

Multiple Extremal Eigenpairs of Very Large Matrices by Monte Carlo Simulation

We present a new Monte Carlo algorithm that allows the simultaneous determination of a few extremal eigenpairs of a very large matrix. It extends the power method and uses a new sampling method, the sewing method, that does a large state space sampling as a succession of samplings from a smaller state space. We illustrate the new algorithm by its determination of the two largest eigenvalues of the transfer matrix of a square Ising model at the critical temperature for sizes from $16\times 16$ to $48\times 48$.

cond-mat.stat-mech↗

arXiv2008

Multiple Extremal Eigenpairs by the Power Method

We report the production and benchmarking of several refinements of the power method that enable the computation of multiple extremal eigenpairs of very large matrices. In these refinements we used an observation by Booth that has made possible the calculation of up to the 10$^{th}$ eigenpair for simple test problems simulating the transport of neutrons in the steady state of a nuclear reactor. Here, we summarize our techniques and efforts to-date on determining mainly just the two largest or two smallest eigenpairs. To illustrate the effectiveness of the techniques, we determined the two extremal eigenpairs of a cyclic matrix, the transfer matrix of the two-dimensional Ising model, and the Hamiltonian matrix of the one-dimensional Hubbard model.

cond-mat.stat-mech↗

arXiv2005

Electronic Mechanism for the Coexistence of Ferroelectricity and Ferromagnetism

We study the strong coupling limit of a two-band Hubbard Hamiltonian that also includes an inter-orbital on-site repulsive interaction $U_{ab}$. When the two bands have opposite parity and are quarter filled, we prove that the ground state is simultaneously ferromagnetic and ferroelectric for infinite intra-orbital Coulomb interactions $U_{aa}$ and $U_{bb}$. We also show that this coexistence leads to a singular magnetoelectric effect.

cond-mat.str-el↗

arXiv2004

Intermediate Coupling Theory of Electronic Ferroelectricity

We calculate the quantum phase diagram of an extended Falicov-Kimball model for one and two-dimensional systems in the intermediate coupling regime. Even though some features of the phase diagram are obtained analytically, the main results are calculated with a constrained path Monte Carlo technique. We find that this regime is dominated by a Bose-Einstein condensation of excitons with a built-in electric polarization. The inclusion of a finite hybridization between the bands removes the condensate but reinforces the ferroelectricity.

cond-mat.str-el↗

arXiv2003

Ferromagnetism in the Strong Hybridization Regime of the Periodic Anderson Model

We determine exactly the ground state of the one-dimensional periodic Anderson model (PAM) in the strong hybridization regime. In this regime, the low energy sector of the PAM maps into an effective Hamiltonian that has a ferromagnetic ground state for any electron density between half and three quarters filling. This rigorous result proves the existence of a new magnetic state that was excluded in the previous analysis of the mixed valence systems.

cond-mat.str-el↗

arXiv2002

Itinerant Ferromagnetism in the Periodic Anderson Model

We introduce a novel mechanism for itinerant ferromagnetism, based on a simple two-band model. The model includes an uncorrelated and dispersive band hybridized with a second band which is narrow and correlated. The simplest Hamiltonian containing these ingredients is the Periodic Anderson Model (PAM). Using quantum Monte Carlo and analytical methods, we show that the PAM and an extension of it contain the new mechanism and exhibit a non-saturated ferromagnetic ground state in the intermediate valence regime. We propose that the mechanism, which does not assume an intra atomic Hund's coupling, is present in both the iron group and in some f electron compounds like Ce(Rh_{1-x} Ru_x)_3 B_2, La_x Ce_{1-x} Rh_3 B_2 and the uranium monochalcogenides US, USe, and UTe.

cond-mat.str-el↗

arXiv2002

Unveiling Order behind Complexity: Coexistence of Ferromagnetism and Bose-Einstein Condensation

We present an algebraic framework for identifying the order parameter and the possible phases of quantum systems that is based on identifying the local dimension $N$ of the quantum operators and using the SU(N) group representing the generators of generalized spin-particle mappings. We illustrate this for $N$=3 by presenting for any spatial dimension the exact solution of the bilinear-biquadratic $S$=1 quantum Heisenberg model at a high symmetry point. Through this solution we rigorously show that itinerant ferromagnetism and Bose-Einstein condensation may coexist.

cond-mat.str-el↗

arXiv2002

Segmented Band Mechanism for Itinerant Ferromagnetism

We introduce a novel mechanism for itinerant ferromagnetism, which is based on a simple two-band model, and using numerical and analytical methods, we show that the Periodic Anderson Model (PAM) contains this mechanism. We propose that the mechanism, which does not assume an intra-atomic Hund's coupling, is present in both the iron group and some $f$ electron compounds.

cond-mat.str-el↗