Finite Temperature Research Articles

Quantum tunnelling and thermally driven transitions in a double-well potential at finite temperature

We explore dissipative quantum tunnelling, a phenomenon central to various physical and chemical processes, utilizing a model based on a double-well potential. This paper aims to bridge gaps in understanding the crossover from thermal activation to quantum tunnelling, a domain still shrouded in mystery despite extensive research. By numerically investigating a model derived from Caldeira–Leggett’s work on quantum Brownian motion, examining both Lindblad and stochastic Schrödinger dynamics, we offer new insights into the transition states in the crossover region. Contrary to a common belief that temperature strongly dampens all quantum effects, our findings reveal that under certain conditions temperature instead alters the nature of tunnelling from a deterministic and periodic process to a stochastic yet still very quantum phenomenon. This underscores the profound influence of quantum effects on transition rates and the critical role of temperature in modulating tunnelling behaviours. Additionally, we introduce a new model for quantum Brownian motion that takes Lindblad form and is formulated as a modification of the widely known model found in Breuer and Petruccione. In our approach, we remove the zero-temperature singularity resulting in a better description of low-temperature quantum Brownian motion near a potential minima. Despite these advancements, we recognize persistent challenges in accurately simulating the dynamics at extremely low temperatures for arbitrary potentials, particularly those that cannot be closely approximated locally by a quadratic function.

Lattice-commensurate skyrmion texture in a centrosymmetric breathing kagome magnet

Skyrmion lattices (SkL) in centrosymmetric materials typically have a magnetic period on the nanometer-scale, so that the coupling between magnetic superstructures and the underlying crystal lattice cannot be neglected. We reveal the commensurate locking of a SkL to the atomic lattice in Gd3Ru4Al12 via high-resolution resonant elastic x-ray scattering (REXS). Weak easy-plane magnetic anisotropy, demonstrated here by a combination of ferromagnetic resonance and REXS, penalizes placing a skyrmion core on a site of the atomic lattice. Under these conditions, a commensurate SkL, locked to the crystal lattice, is stable at finite temperatures – but gives way to a competing incommensurate ground state upon cooling. We discuss the role of Umklapp-terms in the Hamiltonian for the formation of this lattice-locked state, its magnetic space group, and the role of slight discommensurations, or (line) defects in the magnetic texture. We also contrast our findings with the case of SkLs in noncentrosymmetric material platforms.

Finite and high-temperature series expansion via many-body perturbation theory: application to Heisenberg spin-1/2 XXZ chain

We present a new algorithm to evaluate the grand potential at high and finite temperatures using many-body perturbation theory. This algorithm enables us to calculate the contribution of any Hugenholtz or Feynman vacuum diagrams and formulate the results as a sum of divided differences. Additionally, the proposed method is applicable to any interaction in any dimension, allowing us to calculate thermodynamic quantities efficiently at any given temperature, particularly at high temperatures.Furthermore, we apply this algorithm to the Heisenberg spin-1/2 XXZ chain. We obtain all coefficients of the high-temperature expansion of the free energy and susceptibility per site of this model up to the sixth order.

A domain wall and chiral edge currents in holographic chiral phase transitions

We investigate spatially inhomogeneous solutions in a top-down holographic model: the D3/D7 model which provides a holographic description of the chiral phase transition for a finite external magnetic field, chemical potential, and temperature. We numerically find a domain wall (or kink) solution in the three dimensional space, which incorporates between the chiral symmetry broken phase at the spatial infinity, under the homogeneous sources. Along with the inhomogeneity of the chiral condensate, the charge density is also spatially modulated. The modulated charge density and finite magnetic field lead to the chiral edge current close to the domain wall. We explore the dependences of those profiles on the chemical potential and temperature near the first and second order phase transition points. Our results indicate that the inhomogeneous solutions we found are in good agreement with those obtained by the Ginzburg-Landau theory in the vicinity of the transition points.

Critical Role of Configurational Disorder in Stabilizing Chemically Unfavorable Coordination in Complex Compounds.

The crystal structure of a material is essentially determined by the nature of its chemical bonding. Consequently, the atomic coordination intimately correlates with the degree of ionicity or covalency of the material. Based on this principle, materials with similar chemical compositions can be successfully categorized into different coordination groups. However, counterexamples have recently emerged in complex ternary compounds. For instance, covalent IB-IIIA-VIA2 compounds, such as AgInS2, prefer a tetrahedrally coordinated structure (TCS), while ionic IA-VA-VIA2 compounds, such as NaBiS2, would favor an octahedrally coordinated structure (OCS). One naturally expects that IB-VA-VIA2 compounds with intermediate ionicity or covalency, such as AgBiS2, should then have a mix-coordinated structure (MCS) consisting of covalent AgS4 tetrahedra and ionic BiS6 octahedra. Surprisingly, only the experimental presence of the OCS was observed for AgBiS2. To resolve this puzzle, we perform first-principles studies of the phase stabilities of ternary compounds at finite temperatures. We find that AgBiS2 indeed prefers MCS at the ground state, in agreement with the typical expectation, but under experimental synthesis conditions, disordered OCS becomes energetically more favorable because of its low mixing energy and high configurational entropy. Our work elucidates the critical role of configurational disorder in stabilizing chemically unfavorable coordination, providing a rigorous rationale for the anomalous coordination preference in IB-VA-VIA2 compounds.

Quantum field theory at finite temperature for 3D periodic backgrounds

The one-loop quantum corrections to the internal energy of some lattices due to the quantum fluctuations of the scalar field of phonons are studied. The band spectrum of the lattice is characterised in terms of the scattering data, allowing to compute the quantum vacuum interaction energy between nodes at zero temperature, as well as the total Helmholtz free energy, the entropy, and the Casimir pressure between nodes at finite non-zero temperature. Some examples of periodic potentials built from the repetition in one of the three spatial dimensions of the same punctual or compact supported potential are addressed: a stack of parallel plates constructed by positioning δδ′ -functions at the lattice nodes, and an ‘upside-down tiled roof’ of parallel two-dimensional Pöschl–Teller wells centred at the nodes. They will be called generalised Dirac comb and Pöschl–Teller comb, respectively. Positive one-loop quantum corrections to the entropy appear for both combs at non-zero temperatures. Moreover, the Casimir force between the lattice nodes is always repulsive for both chains when non-trivial temperatures are considered, implying that the primitive cell increases its size due to the quantum interaction of the phonon field.

Impact of nuclear effects on the ultrafast dynamics of an organic/inorganic mixed-dimensional interface

Abstract Electron dynamics at weakly bound interfaces of organic/inorganic materials are easily influenced by large-amplitude nuclear motion. In this work, we investigate the effects of different approximations to the equilibrium nuclear distributions on the ultrafast charge-carrier dynamics of a laser-excited hybrid organic/inorganic interface. By considering a prototypical system consisting of pyrene physisorbed on a MoSe2 monolayer, we analyze linear absorption spectra, electronic density currents, and charge-transfer dynamics induced by a femtosecond pulse in resonance with the frontier-orbital transition in the molecule. The calculations are based on \textit{ab initio} molecular dynamics with classical and quantum thermostats, followed by time-dependent density-functional theory coupled to multi-trajectory Ehrenfest dynamics. We impinge the system with a femtosecond (fs) pulse of a few hundred GW/cm2 intensity and propagate it for 100 fs. We find that the optical spectrum is insensitive to different nuclear distributions in the energy range dominated by the excitations localized on the monolayer. The pyrene resonance, in contrast, shows a small blue shift at finite temperatures, hinting at an electron-phonon-induced vibrational-level renormalization. The electronic current density following the excitation is affected by classical and quantum nuclear sampling through suppression of beating patterns and faster decay times. Interestingly, finite temperature leads to a longer stability of the ultrafast charge transfer after excitation. Overall, the results show that the ultrafast charge-carrier dynamics are dominated by electronic rather than by nuclear effects at the field strengths and time scales considered in this work.

Superfluid-supersolid phase transition of elongated dipolar Bose-Einstein condensates at finite temperatures

We analyze the finite-temperature phase diagram of a dipolar Bose-Einstein condensate confined in a tubular geometry. The effect of thermal fluctuations is accounted for by means of Bogoliubov theory employing the local density approximation. In the considered geometry, the superfluid-supersolid phase transition can be of first and second order. We discuss how the corresponding transition point is affected by the finite temperature of the system. Published by the American Physical Society 2024

Mechanical stability of homogeneous holographic solids under finite shear strain

We study the linear stability of holographic homogeneous solids (HHS) at finite temperature and in presence of a background shear strain by means of a large scale quasi-normal mode analysis which extends beyond the hydrodynamic limit. We find that mechanical instability can arise either as a result of a complex speed of sound — gradient instability — or of a negative diffusion constant. Surprisingly, the simplest HHS models are linearly stable for arbitrarily large values of the background strain. For more complex HHS, the onset of the diffusive instability always precedes that of the gradient instability, which becomes the dominant destabilizing process only above a critical value of the background shear strain. Finally, we observe that the critical strains for the two instabilities approach each other at low temperatures. We conclude by presenting a phase diagram for HHS as a function of temperature and background shear strain which shows interesting similarities with the physics of superfluids in presence of background superfluid velocity.

Multiparameter critical quantum metrology with impurity probes

Quantum systems can be used as probes in the context of metrology for enhanced parameter estimation. In particular, the delicacy of critical systems to perturbations can make them ideal sensors. Arguably the simplest realistic probe system is a spin- 12 impurity, which can be manipulated and measured in-situ when embedded in a fermionic environment. Although entanglement between a single impurity probe and its environment produces nontrivial many-body effects, criticality cannot be leveraged for sensing. Here we introduce instead the two-impurity Kondo model as a novel paradigm for critical quantum metrology, and examine the multiparameter estimation scenario at finite temperature. We explore the full metrological phase diagram numerically and obtain exact analytic results near criticality. Enhanced sensitivity to the inter-impurity coupling driving a second-order phase transition is evidenced by diverging quantum Fisher information (QFI) and quantum signal-to-noise ratio (QSNR). However, with uncertainty in both coupling strength and temperature, the multiparameter QFI matrix becomes singular—even though the parameters to be estimated are independent—resulting in vanishing QSNRs. We demonstrate that by applying a known control field, the singularity can be removed and measurement sensitivity restored. For general systems, we show that the degradation in the QSNR due to uncertainties in another parameter is controlled by the degree of correlation between the unknown parameters.

Evaluation of the Exchange Stiffness Constants of Itinerant Magnets at Finite Temperatures from the First-Principles Calculations

Evaluation of the Exchange Stiffness Constants of Itinerant Magnets at Finite Temperatures from the First-Principles Calculations

Enhancing thermal stability of optimal magnetization reversal in nanoparticles

Energy-efficient switching of nanoscale magnets requires application of a time-varying magnetic field characterized by microwave frequency. At finite temperatures, even weak thermal fluctuations induce perturbations in the magnetization that can accumulate in time, disrupt the phase locking between the magnetization and the applied field, and eventually compromise magnetization switching. It is demonstrated here that the magnetization reversal is mostly disturbed by unstable perturbations arising in a certain domain of the configuration space of a nanomagnet. The instabilities can be suppressed and the probability of magnetization switching enhanced by applying an additional stimulus such as a weak longitudinal magnetic field that ensures bounded dynamics of the perturbations. Application of the stabilizing longitudinal field to a uniaxial nanomagnet makes it possible to reach a desired probability of magnetization switching even at elevated temperatures. The principle of suppressing instabilities provides a general approach to enhancing thermal stability of magnetization dynamics. Published by the American Physical Society 2024

Effect of short-range order on lattice distortion, stacking fault energy, and mechanical performance of Co-Fe-Ni-Ti high-entropy alloy at finite temperature

Effect of short-range order on lattice distortion, stacking fault energy, and mechanical performance of Co-Fe-Ni-Ti high-entropy alloy at finite temperature

Numerical evidence for fractional topological objects in SU(3) gauge theory

The continued development of models that propose the existence of fractional topological objects in the Yang-Mills vacuum has called for a quantitative method to study the topological structure of SU(N) gauge theory. We present an original numerical algorithm that can identify distinct topological objects in the nontrivial ground-state fields and approximate the net charge contained within them. This analysis is performed for SU(3) color at a range of temperatures crossing the deconfinement phase transition, allowing for an assessment of how the topological structure evolves with temperature. We find a promising consistency with the instanton-dyon model for the structure of the QCD vacuum at finite temperature. Several other quantities, such as object density and radial size, are also analyzed to elicit a further understanding of the fundamental structure of ground-state gluon fields. Published by the American Physical Society 2024

Functional renormalization group study of thermodynamic geometry around the phase transition of quantum chromodynamics

We investigate the thermodynamic geometry of the quark-meson model at finite temperature, T, and quark number chemical potential, μ. We extend previous works by the inclusion of fluctuations exploiting the functional renormalization group approach. We use recent developments to recast the flow equation into the form of an advection-diffusion equation. We adopt the local potential approximation for the effective average action. We focus on the thermodynamic curvature, R, in the (μ,T) plane, in proximity of the chiral crossover, up to the critical point of the phase diagram. We find that the inclusion of fluctuations results in a smoother behavior of R near the chiral crossover. Moreover, for small μ, R remains negative, signaling the fact that bosonic fluctuations reduce the capability of the system to completely overcome the fermionic statistical repulsion of the quarks. We investigate in more detail the small μ region by analyzing a system in which we artificially lower the pion mass, thus approaching the chiral limit in which the crossover is actually a second order phase transition. On the other hand, as μ is increased and the critical point is approached, we find that R is enhanced and a sign change occurs, in agreement with mean field studies. Hence, we completely support the picture that R is sensitive to a crossover and a phase transition, and provides information about the effective behavior of the system at the phase transition. Published by the American Physical Society 2024

Nucleonic models at finite temperature with in-medium effective fields

Nucleonic models at finite temperature with in-medium effective fields

Impact of the hot inner crust on compact stars at finite temperature

We conducted a study on the thermal properties of stellar matter with the nuclear energy density functional BCPM. This functional is based on microscopic Brueckner-Hartree-Fock calculations and has demonstrated success in describing cold neutron stars. To enhance its applicability in astrophysics, we extended the BCPM equation of state to finite temperature for beta -stable neutrino-free matter, taking into consideration the hot inner crust. Such an equation of state holds significant importance for hot compact objects, particularly those resulting from a binary neutron star merger event. Our exploration has shown that with increasing temperature, there is a fast decrease in the crust-core transition density, suggesting that for hot stars it is not realistic to assume a fixed value of this density. The microscopic calculations also reveal that the presence of nuclear clusters persists up to $T=7.21$\,MeV, identified as the limiting temperature of the crust. Above this threshold, the manifestation of clusters is not anticipated. Below this temperature, clusters within the inner crust are surrounded by uniform matter with varying densities, allowing for the distinction between the upper and lower transition density branches. Moreover, we computed mass--radius relations of neutron stars, assuming an isothermal profile for beta -stable neutron star matter at various temperature values. Our findings highlight the significant influence of the hot inner crust on the mass--radius relationship, leading to the formation of larger and more inflated neutron stars. Consequently, under our prescription, the final outcome is a unified equation of state at finite temperature.

Holography of linear dilaton spacetimes from the bottom up

The linear dilaton (LD) background is the keystone of a string-derived holographic correspondence beyond AdSd+1/CFTd. This motivates an exploration of the (d+1)-dimensional linear dilaton spacetime (LDd+1) and its holographic properties from the low-energy viewpoint. We first notice that the LDd+1 space has simple conformal symmetries, that we use to shape an effective field theory (EFT) on the LD background. We then place a brane in the background to study holography at the level of quantum fields and gravity. We find that the holographic correlators from the EFT feature a pattern of singularities at certain kinematic thresholds. We argue that such singularities can be used to bootstrap the putative d-dimensional dual theory using techniques analogous to those of the cosmological bootstrap program. Turning on finite temperature, we study the holographic fluid emerging on the brane in the presence of a bulk black hole. We find that the holographic fluid is pressureless for any d due to a cancellation between Weyl curvature and dilaton stress tensor, and verify consistency with the time evolution of the theory. From the fluid thermodynamics, we find a universal temperature and Hagedorn behavior for any d. This matches the properties of a CFT2 with large TT¯ deformation, and of little string theory for d=6. We also find that the holographic fluid entropy exactly matches the bulk black hole Bekenstein-Hawking entropy. Both the fluid equation of state and the spectrum of quantum fluctuations suggest that the d-dimensional dual theory arising from LDd+1 is generically gapped. Published by the American Physical Society 2024

Edge magnetism in zigzag graphene nanoribbons with Rashba spin–orbit coupling

We study the edge magnetism in zigzag graphene nanoribbons (ZGNRs) described by the mean-field Hubbard model with the controllable Rashba spin–orbit coupling (RSOC) at finite temperatures. The results show that the edge magnetic moments are robust against thermal fluctuation. Moreover, the magnitude of such edge magnetism can be significantly enhanced by the on-site Coulomb repulsion U, whereas RSOC yields the opposite effect. However, RSOC plays a crucial role in tuning the edge magnetism, which can drive the phase transition from the antiferromagnetic state into the ferromagnetic state in ZGNRs. When the ribbon width increases, the magnitudes of the edge magnetic moments under the weak U are apt to increase until reaching saturation. If U is large enough, the edge magnetism is almost independent of ribbon width. These versatile magnetic properties of ZGNRs could be useful in promising spintronics applications.

Mode recombination formula and nonanalytic term in an effective potential at finite temperature on a compactified space

We develop a new formula called a mode recombination formula, and we can recast the effective potential at finite temperature in one-loop approximation for fermion and scalar fields on the D-dimensional spacetime, Sτ1×RD−(p+1)×∏i=1pSi1 into a convenient form for discussing nonanalytic terms, which cannot be written in the form of any positive integer power of the field-dependent mass squared, in the effective potential. The formula holds irrespective of whether the field is a fermion or a scalar and of boundary conditions for spatial Si1 directions and clarifies the importance of zero modes in the Matsubara and Kaluza-Klein modes for the existence of the nonanalytic terms. The effective potential is drastically simplified further to obtain the nonanalytic terms in easier and more transparent way. In addition to reproducing previous results, we find that there exists no nonanalytic term for the fermion field with arbitrary boundary condition for the spatial Si1 direction, which is also the case for the scalar field with the antiperiodic boundary condition for the spatial direction. Published by the American Physical Society 2024