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At least 73 records · Page 4

Observation of broken inversion and chiral symmetries in the pseudogap phase in single- and double-layer bismuth-based cuprates

We deduce the symmetry of the pseudogap phase in the single- and double-layer bismuth-based cuprate superconductors, where charge and pseudogap order onset concurrently, by measuring and analyzing their circular and linear photogalvanic responses, which are related linearly to the chirality and inversion breaking, respectively, of the order parameter. After separating out the trivial contribution arising from the surface where inversion symmetry is already broken, we show that both responses start below the pseudogap temperature T* and grow below it to a sizable magnitude, revealing the broken symmetries in the bulk of the crystal. Through a detailed analysis of the dependence of the signals on the angle of incidence, the polarization of the light, and the orientation of the crystal, we are able to discover that the point group symmetry below T* is limited to mm2 or mm21– groups. Here, taking into account formation of domains and previous measurements, our results narrow down the possible symmetries of the microscopic origin of the phase transition(s) at T*, which leads to the conclusion that while charge order may affect the observed symmetry it is not the main cause of the pseudogap order parameter.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Strain engineering a persistent spin helix with infinite spin lifetime

Persistent spin textures (PSTs) in solid-state materials arise from a unidirectional spin-orbit field in momentum space and offer a route to deliver long carrier spin lifetimes sought for future quantum microelectronic devices. Nonetheless, few three-dimensional materials are known to host PSTs owing to crystal symmetry and chemical requirements. There are even fewer examples demonstrated experimentally. Here we report that high-quality persistent spin textures can be obtained in the polar point groups containing an odd number of mirror operations. We use representation theory analysis and electronic structure calculations to formulate general discovery principles to identify PSTs hidden in known complex ternary layered and perovskite structures with large electric polarizations. We then show some of these materials exhibit PSTs without requiring any special crystalline symmetries. This finding removes the limitation imposed by mirror-symmetry protected PSTs that has limited compound discovery. Our general design approach enables the pursuit of persistent spin helices in materials exhibiting the C 3 v crystal class adopted by many quantum materials exhibiting large Rashba coefficients.

36 MATERIALS SCIENCE↗

Magnetic structure and magnetoelectric properties of the spin-flop phase in LiFePO 4

We investigate the magnetic structure and magnetoelectric(ME) effect in the high-field phase of the antiferromagnet LiFePO 4 above the critical field of 31 T. A neutron diffraction study in pulsed magnetic fields reveals the propagation vector to be q = 0 for the high-field magnetic structure. Pulsed-field electric polarization measurements show that, at the critical field, the low-field off-diagonal ME coupling α ab is partially suppressed, and the diagonal element α bb emerges. These results are consistent with a spin-flop transition where the spin direction changes from primarily being along the easy b axis below the transition to being along a above. The persistence of off-diagonal ME tensor elements above the critical field suggests a lowering of the magnetic point-group symmetry and hence a more complex magnetic structure in the high-field phase. In addition, neutron diffraction measurements in low magnetic fields show no observable field-induced spin canting, which indicates a negligible Dzyaloshinskii-Moriya interaction. The observed spin-flop field supports the Hamiltonian recently deduced from inelastic neutron studies and indicates that the system is less frustrated and with a larger single-ion anisotropy than originally thought. Our results demonstrate the effectiveness of combining pulsed-field neutron diffraction and electric polarization measurements to elucidate the magnetic structures and symmetries at the highest attainable field strengths.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Interplay between charge and spin noise in the near-surface theory of decoherence and relaxation of C 3 v symmetry qutrit spin-1 centers

Decoherence and relaxation of solid-state defect qutrits near a crystal surface, where they are commonly used as quantum sensors, originate from charge and magnetic field noise. A complete theory requires a formalism for decoherence and relaxation that includes all Hamiltonian terms allowed by the defect's point-group symmetry. This formalism, presented here for the C 3 v symmetry of a spin-1 defect in a diamond, silicon carbide, or similar host, relies on a Lindblad dynamical equation and clarifies the relative contributions of charge and spin noise to relaxation and decoherence, along with their dependence on the defect spin's depth and resonant frequencies. The calculations agree with the experimental measurements of Sangtawesin [], and corroborate the importance of charge noise. Published by the American Physical Society 2024

Materials Science↗

Purely Cubic Spin Splittings with Persistent Spin Textures

Purely cubic spin splittings in the band structure of bulk insulators have not been extensively investigated yet despite the fact that they may pave the way for novel spin-orbitronic applications and can also result in a variety of promising spin phenomena. By symmetry analysis and first-principles simulations, we report symmetry-enforced purely cubic spin splittings (SEPCSS) that can even lead to persistent spin textures. In particular, these SEPCSS can be thought to be complementary to the cubic Rashba and cubic Dresselhaus types of spin splittings. Strikingly, the presently discovered SEPCSS are expected to exist in the large family of materials crystallizing in the $\bar{6}m2$ and $\bar{6}$ point groups, including the Ge 3 Pb 5 O 11 , Pb 7 Br 2 F 12 , and Pb 7 Cl 2 F 12 compounds.

36 MATERIALS SCIENCE↗

Topological Exact Flat Bands in Two-Dimensional Materials under Periodic Strain

Here we study flat bands and their topology in 2D materials with quadratic band crossing points under periodic strain. In contrast to Dirac points in graphene, where strain acts as a vector potential, strain for quadratic band crossing points serves as a director potential with angular momentum . We prove that when the strengths of the strain fields hit certain “magic” values, exact flat bands with emerge at charge neutrality point in the chiral limit, in strong analogy to magic angle twisted-bilayer graphene. These flat bands have ideal quantum geometry for the realization of fractional Chern insulators, and they are always fragile topological. The number of flat bands can be doubled for certain point group, and the interacting Hamiltonian is exactly solvable at integer fillings. We further demonstrate the stability of these flat bands against deviations from the chiral limit, and discuss possible realization in 2D materials.

36 MATERIALS SCIENCE↗

Shallow-circuit variational quantum eigensolver based on symmetry-inspired Hilbert space partitioning for quantum chemical calculations

Development of resource-friendly quantum algorithms remains highly desirable for noisy intermediate-scale quantum computing. Based on the variational quantum eigensolver (VQE) with unitary coupled-cluster Ansatz, we demonstrate that partitioning of the Hilbert space made possible by the point-group symmetry of the molecular systems greatly reduces the number of variational operators by confining the variational search within a subspace. In addition, we found that instead of including all subterms for each excitation operator, a single-term representation suffices to reach required accuracy for various molecules tested, resulting in an additional shortening of the quantum circuit by a factor of 4–8. With these strategies, VQE calculations on a noise-free quantum simulator achieve energies within a few meVs of those obtained with the full unitary coupled-cluster Ansatz with single and double excitations for the H 4 -square, H 4 -chain, and H 6 -hexagon molecules, while the number of cnot gates, a measure of the quantum-circuit depth, is reduced by a factor of as large as 35. Furthermore, we introduced an efficient “score” parameter to rank the excitation operators, so that the operators causing larger energy reduction can be applied first. Using the H 4 square and H 4 chain as examples, We demonstrated on noisy quantum simulators that the first few variational operators can bring the energy within the chemical accuracy, while additional operators do not improve the energy since the accumulative noise outweighs the gain from the expansion of the variational Ansatz.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Molecular Symmetry in VQE: A Dual Approach for Trapped-Ion Simulations of Benzene

Understanding complex chemical systems—such as biomolecules, catalysts, and novel materials—is a central goal of quantum simulations. Near-term strategies hinge on the use of variational quantum eigensolver (VQE) algorithms combined with a suitable ansatz. However, straightforward application of many chemically-inspired ansatze yields prohibitively deep circuits. In this work, we employ several circuit optimization methods tailored for trapped-ion quantum devices to enhance the feasibility of intricate chemical simulations. The techniques aim to lessen the depth of the unitary coupled cluster with singles and doubles (uCCSD) ansatz's circuit compilation, a considerable challenge on current noisy quantum devices. Furthermore, we use symmetry-inspired classical post-selection methods to further refine the outcomes and minimize errors in energy measurements, without adding quantum overhead. Our strategies encompass optimal mapping from orbital to qubit, term reordering to minimize entangling gates, and the exploitation of molecular spin and point group symmetry to eliminate redundant parameters. The inclusion of error mitigation via post-selection based on known molecular symmetries improves the results to near milli-Hartree accuracy. These methods, when applied to a benzene molecule simulation, enabled the construction of an 8-qubit circuit with 69 two-qubit entangling operations, pushing the limits for variational quantum eigensolver (VQE) circuits executed on quantum hardware to date. 1 1 This manuscript has been authored in part by UT-Battelle, LLC, under contract DE-AC05-000R22725 with the US Department of Energy (DOE). The publisher acknowledges the US government license to provide public access under the DOE Public Access Plan(https://energy.gov/doe-public-access-plan).

Goings, Joshua↗

Indira: intent-based networking and rendering for networks (Indira) v1

Intelligent Network Deployment Intent Renderer Application an interactive network assistant that will help us configure a data path between two scientific end-point groups (EPGs) to optimize the transfer of elephant data flows. This tool is able to talk to scientists gather network requirements and then convert to network programming code and automate the end-to-end provisioning.

Pouyoul, Eric↗

PyMTensor 1.0.0

SAND2021-1654 O The Python Material Tensor code (PyMTensor) applies crystal symmetries to arbitrary material tensors. It uses symbolic algebra to exactly determine the zero tensor components and the relationships between the nonzero components for all crystallographic point groups. It is capable of computing components of higher-order material tensors needed when treating nonlinear effects. It has a simple and flexible interface for inputting tensor rank information and any known symmetries between tensor indices.Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Jensen, DanielS↗

Fast and versatile sequence-independent protein docking for nanomaterials design using RPXDock

Computationally designed multi-subunit assemblies have shown considerable promise for a variety of applications, including a new generation of potent vaccines. One of the major routes to such materials is rigid body sequence-independent docking of cyclic oligomers into architectures with point group or lattice symmetries. Current methods for docking and designing such assemblies are tailored to specific classes of symmetry and are difficult to modify for novel applications. Here we describe RPXDock, a fast, flexible, and modular software package for sequence-independent rigid-body protein docking across a wide range of symmetric architectures that is easily customizable for further development. RPXDock uses an efficient hierarchical search and a residue-pair transform ( RPX ) scoring method to rapidly search through multidimensional docking space. We describe the structure of the software, provide practical guidelines for its use, and describe the available functionalities including a variety of score functions and filtering tools that can be used to guide and refine docking results towards desired configurations.

59 BASIC BIOLOGICAL SCIENCES↗

Discovery of correlated electron molecular orbital materials using graph representations

Correlated electron molecular orbital (CEMO) materials host emergent electronic states built from molecular orbitals localized over clusters of transition metal ions yet have historically been discovered sporadically and generally been treated as isolated case studies. Here we establish CEMO materials as a systematically discoverable class and introduce a graph-based framework to identify, classify, and organize transition-metal cluster motifs in inorganic solids. Starting from crystal structures in the Materials Project, we construct transition metal connectivity graphs, extract cluster motifs using a bond-cutting algorithm, and determine cluster point groups, effective cluster sublattice dimensionality, and translational symmetry. Applying this approach in a high-throughput screen of 34,548 compounds yields 5,306 cluster-containing materials, including 2,627 stable or metastable compounds with isolated clusters and 984 materials featuring mixed-metal clusters. The resulting dataset reveals symmetry and element dependent trends in cluster formation. By integrating cluster classification with flat band lattice topology and battery-relevant information, we provide further relevant information to multiple scientific communities. The accompanying open dataset, Cluster Finder software, and interactive web platform enable systematic exploration of cluster driven electronic phenomena and establish a general pathway for discovering correlated quantum materials and functional materials with cluster-based or extended metal-metal bonding in inorganic solids.

Akhond, Md. Rajbanul [Department of Chemistry, 800↗

Unexpected features in the optical vibrational spectra of δ-UO 3

Uranium trioxide displays a complex chemical phase space, with at least six structurally distinct polymorphs accessible via different synthetic routes. Remarkably, despite its technological importance, full structural and electronic characterization of these polymorphs remains an open area of study. δ-UO 3 in particular has attracted significant theoretical attention due to its high point group and space group symmetries, having U (VI) in octahedral coordination with polyhedra interconnected through corner-sharing to build a 3-D cubic lattice with space group symmetry Pm-3m and Z = 1. Critical experimental information, such as its optical vibrational spectra, are not known. Here, we study the Raman and infrared (IR) spectra of δ-UO 3 together with the support of density functional theory (DFT) calculations for spectral interpretation. A symmetry analysis of the DFT-predicted phonon eigenmodes indicates that δ-UO 3 should have two IR active modes and no Raman active modes. Experimental results, however, indicate significant Raman scattering from δ-UO 3 . We therefore propose four potential explanations for this apparent contradiction: a possible tetragonal distortion to the cubic cell, the existence of a surface impurity layer, vacancy scattering, and structural activation of Raman signal. We use powder X-ray diffraction and confocal Raman spectroscopy with depth profiling to investigate these possibilities and suggest future experiments to explore this phenomenon in more detail. Understanding the lattice dynamics of δ-UO 3 is important for identification of technogenic U phases via Raman and infrared spectroscopy and our results indicate that the simple understanding of δ-UO 3 as a high-symmetry cubic structure should be reconsidered.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗

Evidence for field induced quantum spin liquid behavior in a spin-1/2 honeycomb magnet

One of the most important issues in modern condensed matter physics is the realization of fractionalized excitations, such as the Majorana excitations in the Kitaev quantum spin liquid. To this aim, the 3d-based Kitaev material Na 2 Co 2 TeO 6 is a promising candidate whose magnetic phase diagram of B // a* contains a field-induced intermediate magnetically disordered phase within 7.5 T < |B| < 10 T. The experimental observations, including the restoration of the crystalline point group symmetry in the angle-dependent torque and the coexisting magnon excitations and spinon-continuum in the inelastic neutron scattering spectrum, provide strong evidence that this disordered phase is a field induced quantum spin liquid with partially polarized spins. Our variational Monte Carlo simulation with the effective K-J 1 -Γ-Γ'-J 3 model reproduces the experimental data and further supports this conclusion.

36 MATERIALS SCIENCE↗

Apolipoprotein nanodiscs with telodendrimer

The present invention provides a nanodisc with a membrane scaffold protein. The nanodisc includes a membrane scaffold protein, a telodendrimer and a lipid. The membrane scaffold protein can be apolipoprotein. The telodendrimer has the general formula PEG-L-D-(R)n, wherein D is a dendritic polymer; L is a bond or a linker linked to the focal point group of the dendritic polymer; each PEG is a polyethylene glycol) polymer; each R is and end group of the dendritic polymer, or and end group with a covalently bound hydrophobic group, hydrophilic group, amphiphilic compound, or drug; and subscript n is an integer from 2 to 20. Cell free methods of making the nanodiscs are also provided.

Luo, Juntao↗

Apolipoprotein nanodiscs with telodendrimer

The present invention provides a nanodisc with a membrane scaffold protein. The nanodisc includes a membrane scaffold protein, a telodendrimer and a lipid. The membrane scaffold protein can be apolipoprotein. The telodendrimer has the general formula PEG-L-D-(R)n, wherein D is a dendritic polymer; L is a bond or a linker linked to the focal point group of the dendritic polymer; each PEG is a poly(ethylene glycol) polymer, each R is and end group of the dendritic polymer, or and end group with a covalently bound hydrophobic group, hydrophilic group, amphiphilic compound, or drug; and subscript n is an integer from 2 to 20. Cell free methods of making the nanodiscs are also provided.

Luo, Juntao↗

Five-point functions and the permutation group 𝑆 5

Five-point functions and five-body wave functions play an important role in many areas of nuclear and particle physics, e.g., in 2 →3 scattering processes, in the five-gluon vertex, or in the study of pentaquarks. In this work we consider the permutation group 𝑆 5 to facilitate the description of such objects. We work out the multiplets transforming under irreducible representations of 𝑆 5 and provide compact formulas allowing one to cast the permutations of an object 𝑓 12345 into combinations with definite permutation symmetry. We also give the explicit expressions for the irreducible multiplet products. We consider several practical applications as examples: We arrange the four-momenta and Lorentz invariants of a five-point function into the multiplet structure, we work out the color tensors of the five-gluon vertex in the multiplet notation, and we discuss applications for five-body wave functions like those of pentaquarks.

Bethe-Salpeter equation↗

Revisiting point defect thermodynamics in group IVB and VB transition metal carbides

We present a comprehensive re-examination of point defect thermodynamics in group IVB and VB transition metal carbides (TMCs) with the rocksalt structure using a combination of density functional theory (DFT) calculations and a statistical mechanical Wagner-Schottky model within the canonical ensemble. The most stable configurations of point defects were discovered using basin-hopping global optimization, driven by either a machine learning interatomic potential (MLIP) or DFT. A key finding is the identification of previously unreported dicarbon antisites—a C–C dimer occupying a metal site—as the structural (constitutional) defects on the carbon-rich side of stoichiometry in all group IVB and VB TMCs except TaC. Furthermore, dicarbon antisite-containing thermal defect complexes, such as quadruple and interbranch defects, can dominate in TMCs under specific stoichiometric and temperature conditions. In conclusion, by incorporating dicarbon antisites into the defect landscape, this work provides a revised understanding of the thermodynamics of point defects in TMCs.

Carbides↗