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At least 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Finite-Temperature Quantum Matter with Rydberg or Molecule Synthetic Dimensions

Synthetic-dimension platforms offer unique pathways for engineering quantum matter. We compute the phase diagram of a many-body system of ultracold atoms (or polar molecules) with a set of Rydberg states (or rotational states) as a synthetic dimension, where the particles are arranged in real space in optical microtrap arrays and interact via dipole-dipole exchange interaction. Using mean-field theory, we find three ordered phases—two are localized in the synthetic dimension, predicted as zero-temperature ground states, and one is a delocalized phase. We characterize them by identifying the spontaneously broken discrete symmetries of the Hamiltonian. We also compute the phase diagram as a function of temperature and interaction strength for both signs of the interaction. For system sizes with more than six synthetic sites and attractive interactions, we find that the thermal phase transitions can be first or second order, which leads to a tricritical point on the phase boundary. Furthermore, by examining the dependence of the tricritical point and other special points of the phase boundary on the synthetic dimension size, we shed light on the physics for thermodynamically large synthetic dimension.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

Universality driven analytic structure of QCD crossover: radius of convergence and QCD critical point

Recent lattice QCD calculations show strong indications that the crossover of QCD at zero baryon chemical potential (µB) is a remnant of the second order chiral phase transition. The non-universal parameters needed to map temperature T and µ B to the universal properties of the second order chiral phase transition were determined by lattice QCD calculations. Motivated by these advances, first, we discuss the analytic structure of the partition function - the so-called Yang-Lee edge singularity - in the QCD crossover regime, solely based on universal properties. Then, utilizing the lattice calculated non-universal parameters, we map this singularity to the real T and complex µ B plane, in order to find the radius of convergence for a Taylor series expansion of QCD partition function around µ B = 0 in the QCD crossover regime. Our most important findings are: (i) An universality-based estimate of the radius of convergence around µ B = 0; (ii) Universality and lattice QCD based constraints on the location of the QCD critical point in the T - µ B plane.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Classical analog of quantum models in synthetic dimensions

We introduce a classical analog of quantum matter in ultracold molecule-synthetic or Rydberg atom-synthetic dimensions, by extending the Potts model to include interactions J 1 between atoms adjacent in both real and synthetic space and studying its finite-temperature properties. For intermediate values of J 1 , the resulting phases and phase diagrams are similar to those of the clock and Villain models, in which three phases emerge. There exists a sheet phase analogous to that found in quantum synthetic dimension models between the high-temperature disordered phase and the low-temperature ferromagnetic phase. Furthermore, we also employ machine learning to uncover nontrivial features of the phase diagram using the learning by confusion approach, which is able to discern several successive phase transitions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Thermal evolution of spin excitations in honeycomb Ising antiferromagnetic FePSe 3

We use elastic and inelastic neutron scattering (INS) to study the antiferromagnetic (AF) phase transitions and spin excitations in the two-dimensional (2D) zig-zag antiferromagnet FePSe 3 . By determining the magnetic order parameter across the AF phase transition, we conclude that the AF phase transition in FePSe 3 is first-order in nature. In addition, our INS measurements reveal that the spin waves in the AF ordered state have a large easy-axis magnetic anisotropy gap, consistent with an Ising Hamiltonian, and possible biquadratic magnetic exchange interactions. On warming across T N , we find that dispersive spin excitations associated with three-fold rotational symmetric AF fluctuations change into FM spin fluctuations above T N . These results suggest that the first-order AF phase transition in FePSe 3 may arise from the competition between C 3 symmetric AF and C 1 symmetric FM spin fluctuations around T N , in place of a conventional second-order AF phase transition.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Bulk and boundary quantum phase transitions in a square Rydberg atom array

Motivated by recent experimental realizations of exotic phases of matter on programmable quantum simulators, we carry out a comprehensive theoretical study of quantum phase transitions in a Rydberg atom array on a square lattice, with both open and periodic boundary conditions. In the bulk, we identify several first-order and continuous phase transitions by performing large-scale quantum Monte Carlo simulations and develop an analytical understanding of the nature of these transitions using the framework of Landau-Ginzburg-Wilson theory. Remarkably, we find that under open boundary conditions, the boundary itself undergoes a second-order quantum phase transition, independent of the bulk. These results explain recent experimental observations and provide important insights into both the adiabatic state preparation of novel quantum phases and quantum optimization using Rydberg atom array platforms.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Structural and magnetic transitions in the planar antiferromagnet Ba 4 Ir 3 O 10

We report the structural and magnetic ground state properties of the monoclinic compound barium iridium oxide Ba 4 Ir 3 O 10 using a combination of resonant x-ray scattering, magnetometry, and thermodynamic techniques. Magnetic susceptibility exhibits a pronounced antiferromagnetic transition at T N ≈ 25 K, a weaker anomaly at T S ≈ 142 K, and strong magnetic anisotropy at all temperatures. Resonant elastic x-ray scattering experiments reveal a second order structural phase transition at T S and a magnetic transition at T N . Both structural and magnetic superlattice peaks are observed at L = half integer values. The magnetization anomaly at T S implies the presence of magnetoelastic coupling, which conceivably facilitates the symmetry lowering. Mean field critical scattering is observed above T S . The magnetic structure of the antiferromagnetic ground state is discussed based on the measured magnetic superlattice peak intensity. Furthermore, our study not only presents essential information for understanding the intertwined structural and magnetic properties in Ba 4 Ir 3 O 10 but also highlights the necessary ingredients for exploring novel ground states with octahedra trimers.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Ion diffusion retarded by diverging chemical susceptibility

Abstract For first-order phase transitions, the second derivatives of Gibbs free energy (specific heat and compressibility) diverge at the transition point, resulting in an effect known as super-elasticity along the pressure axis, or super-thermicity along the temperature axis. Here we report a chemical analogy of these singularity effects along the atomic doping axis, where the second derivative of Gibbs free energy (chemical susceptibility) diverges at the transition point, leading to an anomalously high energy barrier for dopant diffusion in co-existing phases, an effect we coin as super-susceptibility. The effect is realized in hydrogen diffusion in vanadium dioxide (VO 2 ) with a metal-insulator transition (MIT). We show that hydrogen faces three times higher energy barrier and over one order of magnitude lower diffusivity when it diffuses across a metal-insulator domain wall in VO 2 . The additional energy barrier is attributed to a volumetric energy penalty that the diffusers need to pay for the reduction of latent heat. The super-susceptibility and resultant retarded atomic diffusion are expected to exist universally in all phase transformations where the transformation temperature is coupled to chemical composition, and inspires new ways to engineer dopant diffusion in phase-coexisting material systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Ultrafast dynamics in the high-symmetry and in the charge density wave phase of 2 H –NbSe 2

Here we investigate carrier and collective mode dynamics in 2H-NbSe 2 using time-resolved optical pump-probe spectroscopy and compare the results with first-principles calculations. Broadband ultrafast reflectivity studies of 2H-NbSe 2 in a wide temperature interval covering the normal, charge density wave (CDW) and superconducting phase were performed. Spectral features observed in the transient reflectivity experiment were associated with specific optical transitions obtained from band structure calculations. Displacive excitation of coherent phonons showed CDW-associated coherent oscillations of the soft phonon mode across the whole spectral range. Temperature evolution of this coherent phonon mode in the low-excitation linear regime shows softening of the mode down to the CDW transition temperature T CDW with subsequent hardening below T CDW . The global fit of the broadband probe data reveals four different relaxation times associated with characteristic electron-electron, electron-phonon, and phonon-phonon relaxation processes. From first-principles calculations of electron-phonon coupling we associate the few picosecond electron-phonon relaxation time $\tau_2$ with a specific group of phonons with frequencies around 20 meV. On the other hand, the anomalously long relaxation time of $\tau_3 \sim$ to 100 ps is associated with anharmonicity-driven phonon-phonon scattering. All relaxation processes result from anomalies near the second order CDW phase transition that are reflected in the temperature dependencies of the characteristic relaxation times and amplitudes of coherent oscillations. At the highest fluences we observe electronic melting of the CDW and disappearance of the mode hardening below T CDW .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Proximate spin liquid and fractionalization in the triangular antiferromagnet KYbSe 2

The Heisenberg triangular-lattice quantum spin liquid and its phase transitions to nearby magnetic orders have received much theoretical attention, but clear experimental manifestations of these states are rare. Here we demonstrate that a spin-half delafossite material, namely, KYbSe 2 , shows close proximity to the triangular-lattice Heisenberg quantum spin liquid. Using neutron scattering, we identify a diffuse continuum with a sharp lower bound within the measured spectra. Applying entanglement witnesses to the data indicates multipartite entanglement spread between its neighbours, and an analysis of its magnetic-exchange couplings reveals close proximity to the theoretical quantum spin-liquid phase. The key features of the data are reproduced by Schwinger boson theory and tensor network calculations with a substantial next-nearest-neighbour coupling. The strength of the dynamical structure factor at the Brillouin-zone K point shows a scaling collapse down to 0.3 K, indicating the existence of a second-order quantum phase transition. Finally, comparing this with previous theoretical work suggests that the proximate phase at a larger next-nearest-neighbour coupling is a gapped $\mathbb{Z}_{2}$ spin liquid, resolving a long-debated issue. Similar content being viewed by others

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Genuine k -partite correlations and entanglement in the ground state of the Dicke model for interacting qubits

Here, in this work, we calculate and study correlations of the Dicke model in the presence of qubit–qubit interaction. Whereas the analysis of correlations among its subsystems is essential for the understanding of corresponding critical phenomena and for performing quantum information tasks, the majority of correlation measures are restricted to bipartitions due to the inherent challenges associated with handling multiple partitions. To circunvent this we employ the calculation of Genuine Multipartite Correlations (GMC) based on the invariance of our model under particle permutation. We then quantify the correlations within each subpart of the system, as well as the percentage contribution of each GMC of order $k$, highlighting the many-body behaviors for different regimes of parameters. Additionally, we show that GMC signal both first- and second-order quantum phase transitions present in the model. Furthermore, as GMC encompasses both classical and quantum correlations, we employ Quantum Fisher Information (QFI) to detect genuine multipartite entanglement. Ultimately, we map the Dicke model with interacting qubits to spin in solids interacting with a quantum field of magnons, thus demonstrating a potential experimental realization of this model.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Competing itinerant and local spin interactions in kagome metal FeGe

The combination of a geometrically frustrated lattice, and similar energy scales between degrees of freedom endows two-dimensional Kagome metals with a rich array of quantum phases and renders them ideal for studying strong electron correlations and band topology. The Kagome metal, FeGe is a noted example of this, exhibiting A-type collinear antiferromagnetic (AFM) order at T N ≈ 400 K, then establishes a charge density wave (CDW) phase coupled with AFM ordered moment below T CDW ≈ 110 K, and finally forms a c-axis double cone AFM structure around T Canting ≈ 60 K. Here we use neutron scattering to demonstrate the presence of gapless incommensurate spin excitations associated with the double cone AFM structure of FeGe at temperatures well above T Canting and T CDW that merge into gapped commensurate spin waves from the A-type AFM order. Commensurate spin waves follow the Bose factor and fit the Heisenberg Hamiltonian, while the incommensurate spin excitations, emerging below T N where AFM order is commensurate, start to deviate from the Bose factor around T CDW , and peaks at T Canting . This is consistent with a critical scattering of a second order magnetic phase transition with decreasing temperature. By comparing these results with density functional theory calculations, we conclude that the incommensurate magnetic structure arises from the nested Fermi surfaces of itinerant electrons and the formation of a spin density wave order.

36 MATERIALS SCIENCE↗
DOE OSTI2026

The critical role of intrinsic defects and many-body interactions on the stability of MnBi2Te4

Intrinsic antisite defects pose a major challenge to understanding and predicting the exotic properties of the layered topological magnetic insulator MnBi2Te4 (MBT). In this work, we study the origin of the abundance of intrinsic defects in MBT, including many-body defect–defect interactions and many-body electronic correlations. Until now, ab initio methods have struggled to explain thermodynamic stability and properties influenced by defect behavior in MBT. We model native Mn–Bi antisite defects in MBT at finite temperatures using a cluster expansion that includes defect–defect interactions. To overcome the limitations of conventional density functional theory (DFT), we introduce a hybrid approach that incorporates high-accuracy quantum Monte Carlo (QMC) calculations, introducing missing correlations. This strategy allows for accurate estimation of defect energetics and finite-temperature properties. We compute the configurational free energy, defect concentration, and configurational heat capacity, revealing a second-order order–disorder phase transition near the experimental synthesis temperature. Our study provides the first theoretical insight into the thermodynamics of intrinsic defects in MBT. The negative free energy relative to pristine MBT at synthesis temperatures indicates that Mn–Bi antisite formation is thermodynamically spontaneous. We also present a broadly applicable general framework for correcting low-level theoretical theories using highly accurate many-body corrections from QMC.

Ghaffar, Abdul [ORNL] (ORCID:0000000241190168)↗
DOE OSTI2021

Giant linear magnetoelectric effect at the morphotropic phase boundary of epitaxial Sr 0.5 Ba 0.5 MnO 3 films

First-principles calculations are conducted to compute linear magnetoelectric coupling coefficients in epitaxial (001) Sr 0.5 Ba 0.5 MnO 3 films. A large enhancement of different linear magnetoelectric elements is found in a strained-induced morphotropic phase boundary region. Such enhancement is demonstrated to originate from the behavior of the dielectric susceptibility, thanks to a simple phenomenological model that is presently shown to be relevant and accurate. Finally, this work can thus provide a promising approach towards designing highly desired single-phase multiferroic with a colossal magnetoelectric conversion.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Magnetization reversal driven by electron localization-delocalization crossover in the inverse spinel Co 2 VO 4

Neutron diffraction, magnetization, and muon spin relaxation measurements, supplemented by density functional theory (DFT) calculations are employed to unravel temperature-driven magnetization reversal in inverse spinel Co 2 VO 4 . All measurements show a second-order magnetic phase transition at T C = 168 K to a collinear ferrimagnetic phase. Neutron diffraction measurements reveal two antiparallel ferromagnetic (FM) sublattices, belonging to magnetic ions on two distinct crystal lattice sites, where the relative balance between the two sublattices determine the net FM moment in the unit cell. As the evolution of the ordered moment with temperature differs between the two sublattices, the net magnetic moment reaches a maximum at T NC = 138 K and reverses its sign at T MR = 65 K. The DFT results suggest that the underlying microscopic mechanism for the reversal is a delocalization of the unfilled 3d -shell electrons on one sublattice just below T C , followed by a gradual localization as the temperature is lowered. Furthermore, this delocalized-localized crossover is supported by muon spectroscopy results, as strong T 1 relaxation observed below T C indicates fluctuating internal fields.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1991

First-order inflation

In the original proposal, inflation occurred in the process of a strongly first-order phase transition. This model was soon demonstrated to be fatally flawed. Subsequent models for inflation involved phase transitions that were second-order, or perhaps weakly first-order; some even involved no phase transition at all. Recently the possibility of inflation during a strongly first-order phase transition has been revived. In this paper, some models for first-order inflation are discussed, and unique signatures that result if inflation is realized in a first-order transition are emphasized. Some of the history of inflation is reviewed to demonstrate how first-order inflation differs from other models.

Kolb, Edward W.↗
NASA NTRS1991

First-order inflation

In the original proposal, inflation occurred in the process of a strongly first-order phase transition. This model was soon demonstrated to be fatally flawed. Subsequent models for inflation involved phase transitions that were second-order, or perhaps weakly first-order; some even involved no phase transition at all. Recently the possibility of inflation during a strongly first-order phase transition has been revived. In this talk I will discuss some models for first-order inflation, and emphasize unique signatures that result if inflation is realized in a first-order transition. Before discussing first-order inflation, I will briefly review some of the history of inflation to demonstrate how first-order inflation differs from other models.

Kolb, Edward W.↗
DOE OSTI2026

Investigating the impact of higher-order phase transitions in binary neutron-star mergers

In this paper we investigate quark deconfinement in neutrons stars and their mergers, focusing on the effects of higher orders for the phase transition between hadronic and quark matter. The different descriptions we use to describe matter microscopically contain varying particle degrees of freedom, including nucleons, hyperons, Delta baryons, and light and strange quarks. We use tabulated equations of state from the CompOSE database in which the quark deconfinement phase transition is described as being first order, and then smooth it out by introducing a percolation, replacing the single first-order phase transition with two transitions of second or third order. We then perform binary neutron-star merger simulations using these new equations of state, focusing on groups of binaries with the same single-star mass, radius, and tidal deformability, but different equations of state. Here, we go on to discuss differences in their evolution, and the ramifications for interpreting future gravitational wave observations and the potential to learn about dense matter.

79 ASTRONOMY AND ASTROPHYSICS↗