We generalize the area-law violating models of Fredkin and Motzkin spin chains into two dimensions by building quantum six- and nineteen-vertex models with correlated interactions. The Hamiltonian is frustration free, and its projectors generate ergodic dynamics within the subspace of height configuration that are non negative. The ground state is a volume- and color-weighted superposition of classical bi-color vertex configurations with non-negative heights in the bulk and zero height on the boundary. The entanglement entropy between subsystems has a phase transition as the q q -deformation parameter is tuned, which is shown to be robust in the presence of an external field acting on the color degree of freedom. The ground state undergoes a quantum phase transition between area- and volume-law entanglement phases with a critical point where entanglement entropy scales as a function L\log L L log L of the linear system size L L . Intermediate power law scalings between L\log L L log L and L^2 L 2 can be achieved with an inhomogeneous deformation parameter that approaches 1 at different rates in the thermodynamic limit. For the q>1 q > 1 phase, we construct a variational wave function that establishes an upper bound on the spectral gap that scales as q^{-L^3/8} q − L 3 / 8 .
more »
« less
This content will become publicly available on October 16, 2024
Building materials genome from ground‐state configuration to engineering advance
Density functional theory (DFT) prescribes the existence of a ground-state configuration at 0 K for a given system. However, the ground-state configuration alone is insufficient to describe a phase at finite temperatures as symmetry-breaking non-ground-state configurations are excited statistically at temperatures above 0 K. Our multiscale entropy approach, Zentropy, postulates that the entropy of a phase is composed of the sum of the entropy of each configuration weighted by its probability plus the configurational entropy among all configurations. Consequently, the partition function of each configuration in statistical mechanics needs to be evaluated by its free energy rather than total energy. The combination of the ground-state and symmetry-breaking non-ground-state configurations represents the building blocks of materials and can be used to quantitatively predict free energy of individual phases with the free energy of each configuration predicted from DFT as well as all properties derived from free energy of individual phases.
more »
« less
- Award ID(s):
- 2050069
- NSF-PAR ID:
- 10496310
- Publisher / Repository:
- Elsevier
- Date Published:
- Journal Name:
- Materials Genome Engineering Advances
- Volume:
- 1
- Issue:
- 2
- ISSN:
- 2940-9489
- Format(s):
- Medium: X
- Sponsoring Org:
- National Science Foundation
More Like this
-
-
It has been observed in both natural and man-made materials that volume sometimes decreases with increasing temperature. Though mechanistic understanding has been gained for some individual materials, a general answer to the question “Why does volume sometimes decrease with the increase of temperature?” remains lacking. Based on the thermodynamic relation that the derivative of volume with respect to temperature, i.e., thermal expansion, is equal to the negative derivative of entropy with respect to pressure, we developed a general theory in terms of multiscale entropy to understand and predict the change of volume as a function of temperature, which is termed as zentropy theory in the present work. It is shown that a phase at high temperatures is a statistical representation of the ground-state stable and multiple nonground-state metastable configurations. It is demonstrated that when the volumes of the nonground-state configurations with high probabilities are smaller than that of the ground-state configuration, the volume of the phase may decrease with the increase of temperature in certain ranges of temperature-pressure combinations, depicting the negative divergency of thermal expansion at the critical point. As examples, positive and negative divergencies of thermal expansion are predicted at the critical points of Ce and Fe3Pt, respectively, along with the temperature and pressure ranges for abnormally positive and negative thermal expansions. The authors believe that the zentropy theory is applicable to predict anomalies of other physical properties of phases because the change of entropy drives the responses of a system to external stimuli.more » « less
-
Topologically ordered phases in 2 + 1 dimensions are generally characterized by three mutually related features: fractionalized (anyonic) excitations, topological entanglement entropy, and robust ground state degeneracy that does not require symmetry protection or spontaneous symmetry breaking. Such a degeneracy is known as topological degeneracy and can be usually seen under the periodic boundary condition regardless of the choice of the system sizes L1 and L2 in each direction. In this work, we introduce a family of extensions of the Kitaev toric code to N level spins (N ≥ 2). The model realizes topologically ordered phases or symmetry-protected topological phases depending on the parameters in the model. The most remarkable feature of topologically ordered phases is that the ground state may be unique, depending on L1 and L2, despite that the translation symmetry of the model remains unbroken. Nonetheless, the topological entanglement entropy takes the nontrivial value. We argue that this behavior originates from the nontrivial action of translations permuting anyon species.more » « less
-
Whereas low-temperature ferroelectrics have a well-understood ordered spatial dipole arrangement, the fate of these dipoles in paraelectric phases remains poorly understood. Using density functional theory (DFT), we find that unlike the case in conventional non-polar ABO3 compounds illustrated here for cubic BaZrO3, the origin of the distribution of the B site off-centering in cubic paraelectric such as BaTiO3 is an intrinsic, energy stabilizing symmetry breaking. Minimizing the internal energy E of a constrained cubic phase already reveals the formation of a distribution of intrinsic local displacements that (i) mimic the symmetries of the low-temperature phases, while (ii) being the precursors of what finite temperature DFT Molecular Dynamics finds as thermal motifs. The implications of such symmetry breaking on the microscopic structures and anomalous properties in these kinds of PE materials are discussed.more » « less
-
more » « less
Abstract We study the stability with respect to a broad class of perturbations of gapped ground-state phases of quantum spin systems defined by frustration-free Hamiltonians. The core result of this work is a proof using the Bravyi–Hastings–Michalakis (BHM) strategy that under a condition of local topological quantum order (LTQO), the bulk gap is stable under perturbations that decay at long distances faster than a stretched exponential. Compared to previous work, we expand the class of frustration-free quantum spin models that can be handled to include models with more general boundary conditions, and models with discrete symmetry breaking. Detailed estimates allow us to formulate sufficient conditions for the validity of positive lower bounds for the gap that are uniform in the system size and that are explicit to some degree. We provide a survey of the BHM strategy following the approach of Michalakis and Zwolak, with alterations introduced to accommodate more general than just periodic boundary conditions and more general lattices. We express the fundamental condition known as LTQO by means of an indistinguishability radius, which we introduce. Using the uniform finite-volume results, we then proceed to study the thermodynamic limit. We first study the case of a unique limiting ground state and then also consider models with spontaneous breaking of a discrete symmetry. In the latter case, LTQO cannot hold for all local observables. However, for perturbations that preserve the symmetry, we show stability of the gap and the structure of the broken symmetry phases. We prove that the GNS Hamiltonian associated with each pure state has a non-zero spectral gap above the ground state.
