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DOE OSTI2019

Synthesis and emerging properties of 2D layered III–VI metal chalcogenides

Atomically thin layered III–VI metal chalcogenides are an emerging class of 2D materials that have attracted increasing attention in recent years due to their remarkable physical properties and technological applications. Thanks to the recently developed theoretical and experimental methods, a number of exciting discoveries for these materials have revealed their new phases, a unique “Mexican hat”-shaped electronic band structure, and superior optical and electronic properties that distinguish them from other 2D materials such as transition metal dichalcogenides. This review summarizes the novel properties, structures, and synthesis strategies for these materials and emphasizes the most cutting-edge and seminal achievements in this rapidly growing field in order to provide input for future research works. We first present the rich crystal structure and phases that have been found in these materials, with an emphasis on the possibility of phase engineering. Then, we discuss the synthesis strategies for 2D layered III–VI metal chalcogenides from the top-down, bottom-up, and template-based chemical conversion approaches. We focus on the highly controlled synthesis methods that provide fine-tuning of the thickness, phase, edge structure, and other morphological characteristics. Third, we discuss the properties and applications of these materials, focusing on their unique electronic structure including the Mexican hat-shaped valence band, their superior nonlinear optical properties, high-performance electronic devices, promising photoelectrochemical properties, and emerging quantum properties such as quantum emission, exciton condensation, ferromagnetism, and topological quantum phase transition. To conclude, we provide our perspective on the current challenges and future directions in this field.

36 MATERIALS SCIENCE↗

DOE OSTI2014

Microscopic out-of-equilibrium analysis of the zero-bias conductance peak in a one-dimensional topological superconductor

Recently there has been a lot of excitement generated by the possibility of realizing and detecting Majorana fermions within the arena of condensed matter physics and its potential implication for topological quantum computing. In the pursuit of identifying and understanding the signatures of Majorana fermions in realistic systems, we go beyond the low-energy effective-model descriptions of Majorana bound states to derive non-equilibrium transport properties of a topological superconducting wire in the presence of arbitrarily large applied voltages. By virtue of a microscopic calculation we are able to model the tunnel coupling between the superconducting wire and the metallic leads realistically, study the role of high-energy non-topological excitations, predict how the behavior compares for an increasing number of odd versus even number of sites, and study the evolution across the topological quantum phase transition. We consider the Kitaev model as well as its specific realization in terms of a semiconductor-superconductor hybrid structures. Our results have concrete implications for the experimental search and study of Majorana fermions. Here I provide a brief selected summary of the talk presented during the fourth conference on Nuclei and Mesoscopic Physics (NMP14) which took place during May 5th-9th, 2014 at the National Superconducting Cyclotron Laboratory (NSCL), on the campus of Michigan State University, in East Lansing, Michigan.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2025

Exploring a New Regime of Molecular Orbital Physics in 4⁢d Cluster Magnets with Resonant Inelastic X-Ray Scattering

Molecular orbital systems with clusters of heavy transition metal (TM) ions are one of the most important classes of model materials for studying the interplay between local physics and effects of itinerancy. Despite a large number of candidates identified in the family of 4⁢d TM materials, an understanding of their physics from competing microscopic energy scales is still missing. Here, we bridge this gap by reporting the first resonant inelastic x-ray scattering (RIXS) measurement on a well-known series of Ru cluster magnets with a 6⁢H-perovskite structure Ba 3 ⁢M⁢Ru 2 ⁢O 9 (M 3+ = In 3+ , Y 3+ , La 3+ ) comprised of Ru dimers. In addition to providing a microscopic explanation for their anomalous magnetic properties, our RIXS measurements combined with theoretical modeling uncover a new regime of molecular orbital physics where the combined effect of large hopping and small spin-orbit coupling results in highly fragile electronic states in the Ru-dimer compounds directly manifested as an abrupt change in the RIXS spectrum accompanying a tiny change in the local structure tuned by the M-site ion. This unique combination of energy scales found only in the 4⁢d but not the 5⁢d cluster magnets highlights the value of these materials as a new platform for studying quantum phase transition involving molecular orbitals.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Playing Nonlocal Games across a Topological Phase Transition on a Quantum Computer

Many-body quantum games provide a natural perspective on phases of matter in quantum hardware, crisply relating the quantum correlations inherent in phases of matter to the securing of quantum advantage at a device-oriented task. In this Letter, we introduce a family of multiplayer quantum games for which topologically ordered phases of matter are a resource yielding quantum advantage. Unlike previous examples, quantum advantage persists away from the exactly solvable point and is robust to arbitrary local perturbations, irrespective of system size. We demonstrate this robustness experimentally on Quantinuum’s H1-1 quantum computer by playing the game with a continuous family of randomly deformed toric code states that can be created with constant-depth circuits leveraging midcircuit measurements and unitary feedback. We are thus able to tune through a topological phase transition—witnessed by the loss of robust quantum advantage—on currently available quantum hardware. This behavior is contrasted with an analogous family of deformed Greenberger-Horne-Zeilinger states, for which arbitrarily weak local perturbations destroy quantum advantage in the thermodynamic limit. Lastly, we discuss a topological interpretation of the game, which leads to a natural generalization involving an arbitrary number of players.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2015

Loading an Equidistant Ion Chain in a Ring Shaped Surface Trap and Anomalous Heating Studies with a High Optical Access Trap

Microfabricated segmented surface ion traps are one viable avenue to scalable quantum information processing. At Sandia National Laboratories we design, fabricate, and characterize such traps. Our unique fabrication capabilities allow us to design traps that facilitate tasks beyond quantum information processing. The design and performance of a trap with a target capability of storing hundreds of equally spaced ions on a ring is described. Such a device could aid experimental studies of phenomena as diverse as Hawking radiation, quantum phase transitions, and the Aharonov - Bohm effect. The fabricated device is demonstrated to hold a ~ 400 ion circular crystal, with 9 μm average spacing between ions. The task is accomplished by first characterizing undesired electric fields in the trapping volume and then designing and applying an electric field that substantially reduces the undesired fields. In addition, experimental efforts are described to reduce the motional heating rates in a surface trap by low energy in situ argon plasma treatment that reduces the amount of surface contaminants. The experiment explores the premise that carbonaceous compounds present on the surface contribute to the anomalous heating of secular motion modes in surface traps. This is a research area of fundamental interest to the ion trapping community, as heating adversely affects coherence and thus gate fidelity. The device used provides high optical laser access, substantially reducing scatter from the surface, and thus charging that may lead to excess micromotion. Heating rates for different axial mode frequencies are compared before and after plasma treatment. The presence of a carbon source near the plasma prevents making a conclusion on the observed absence of change in heating rates.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2026

String-Breaking Dynamics in Quantum Adiabatic and Diabatic Processes

Confinement prohibits isolation of color charges, e.g., quarks, in nature via a process called string breaking : the separation of two charges results in an increase in the energy of a color flux, visualized as a string, connecting those charges. Eventually, creating additional charges is energetically favored, hence breaking the string. Such a phenomenon can be probed in simpler models, including quantum spin chains, enabling enhanced understanding of string-breaking dynamics. A challenging task is to understand how string breaking occurs as time elapses, in an out-of-equilibrium setting. This work establishes the phenomenology of dynamical string breaking induced by a gradual increase of string tension over time. It, thus, goes beyond instantaneous quench processes and enables tracking the real-time evolution of strings in a more controlled setting. We focus on domain-wall confinement in a family of quantum Ising chains. Our results indicate that, for sufficiently short strings and slow evolution, string breaking can be described by the transition dynamics of a two-state quantum system akin to a Landau-Zener process. For longer strings, a more intricate spatiotemporal pattern emerges: the string breaks by forming a superposition of bubbles (domains of flipped spins of varying sizes), which involve highly excited states. We finally demonstrate that string breaking driven only by quantum fluctuations can be realized in the presence of sufficiently long-ranged interactions. This work holds immediate relevance for studying string breaking in quantum-simulation experiments.

Ising model↗

DOE OSTI2020

Universality between vector-like and chiral quiver gauge theories: anomalies and domain walls

We study low-energy dynamics of [SU($\textit{N}$)]$^K$ chiral quiver gauge theories in connection with $\mathcal{N}$ = 1 super Yang-Mills (SYM) theory, and quantum chromodynamics with bi-fundamental fermions (QCD(BF)). These theories can be obtained by $\mathbb Z_K$ orbifold projections of $\mathcal{N}$ = 1 SU($\textit{N K}$) SYM theory, but the perturbative planar equivalence does not extend nonperturbatively for $\textit{K}$ ≥ 3. In order to study low-energy behaviors, we analyze these systems using ’t Hooft anomaly matching and reliable semiclassics on $\mathbb R^3 × S^1$. Thanks to ’t Hooft anomaly that involves 1-form center symmetry and discrete chiral symmetry, we predict that chiral symmetry must be spontaneously broken in the confinement phase, and there exist $\textit{N}$ vacua. Theories with even $\textit{K}$ possess a physical θ angle despite the presence of massless fermions, and we further predict the $\textit{N}$-branch structure associated with it; the number of vacua is enhanced to 2$\textit{N}$ at θ = π due to spontaneous $\textit{C P}$ breaking. Both of these predictions are explicitly confirmed by reliable semiclassics on $\mathbb R^3 × S^1$ with the double-trace deformation. Symmetry and anomaly of odd-$\textit{K}$ theories are the same as those of the $\mathcal{N}$ = 1 SYM, and the ones of even-$\textit{K}$ theories are same as those of QCD(BF). We unveil why there exists universality between vector-like and chiral quiver theories, and conjecture that their ground states can be continuously deformed without quantum phase transitions. We briefly discuss anomaly inflow on the domain walls connecting the vacua of the theory and possible anomaly matching scenarios.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2019

Effect of CuO{sub 2} Lattice Strain on the Electronic Structure and Properties of High-T{sub c} Cuprate Family

Doping and strain dependences of the electronic structure of the CuO{sub 6}-octahedra layer within LDA+GTB method in the frameworks of six-band p-d model are calculated. Band structure and Fermi surface of the quasiparticle excitations in the effective Hubbard model are characterized by inhomogeneous distribution of the k-dependent spectral weight. Doping results in reconstruction of the band structure, redistribution of the spectral weight over dispersion surface, and reconstruction of Fermi surface from small hole pockets in the underdoped region to large hole contour in the overdoped region through two quantum phase transitions (QPT). Strain increasing leads to displacement of the valence and conductivity bands, bandwidths decreasing, and shift of the concentrations corresponding to QPTs. Strain dependences of the antiferromagnetic exchange coupling and DOS at the Fermi level determining superconducting temperature T{sub c} are obtained. Effective exchange coupling in the equation for T{sub c} demonstrates monotonic strain dependence.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2019

Vanishing k-space fidelity and phase diagram’s bulk–edge–bulk correspondence

The fidelity between two infinitesimally close states and the fidelity susceptibility of a system are known to detect quantum phase transitions. Here we show that the k-space fidelity between two states far from each other and taken deep inside (bulk) of two phases, generically vanishes at the k-points where there are gapless points in the energy spectrum that give origin to the lines (edges) separating the phases in the phase diagram. We consider a general case of two-band models and present a sufficient condition for the existence of gapless points, given there are pairs of parameter points for which the fidelity between the corresponding states is zero. By presenting an explicit counter-example, we show that the sufficient condition is not necessary. Further, we show that, unless the set of parameter points is suitably constrained, the existence of gapless points generically implies accompanied pairs of parameter points with vanishing fidelity. Also, we show the connection between the vanishing fidelity and gapless points on a number of concrete examples (topological triplet superconductor, topological insulator, 1d Kitaev model of spinless fermions, BCS superconductor, Ising model in a transverse field, graphene and Haldane Chern insulator), as well as for the more general case of Dirac-like Hamiltonians. We also briefly discuss the relation between the vanishing fidelity and gapless points at finite temperatures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2017

Electronic in-plane symmetry breaking at field-tuned quantum criticality in CeRhIn 5

Electronic nematics are exotic states of matter where electronic interactions break a rotational symmetry of the underlying lattice, in analogy to the directional alignment without translational order in nematic liquid crystals. Intriguingly such phases appear in the copper- and iron-based superconductors, and their role in establishing high-temperature superconductivity remains an open question. Nematicity may take an active part, cooperating or competing with superconductivity, or may appear accidentally in such systems. Here we present experimental evidence for a phase of nematic character in the heavy fermion superconductor CeRhIn 5 . We observe a field-induced breaking of the electronic tetragonal symmetry of in the vicinity of an antiferromagnetic (AFM) quantum phase transition at H c ~50T. This phase appears in out-of-plane fields of H*~28T and is characterized by substantial in-plane resistivity anisotropy. The anisotropy can be aligned by a small in-plane field component, with no apparent connection to the underlying crystal structure. Furthermore no anomalies are observed in the magnetic torque, suggesting the absence of metamagnetic transitions in this field range. These observations are indicative of an electronic nematic character of the high field state in CeRhIn 5 . The appearance of nematic behavior in a phenotypical heavy fermion superconductor highlights the interrelation of nematicity and unconventional superconductivity, suggesting nematicity to be a commonality in such materials.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Theory of the Kitaev model in a [111] magnetic field

Recent numerical studies indicate that the antiferromagnetic Kitaev honeycomb lattice model undergoes a magnetic-field-induced quantum phase transition into a new spin-liquid phase. This intermediate-field phase has been previously characterized as a gapless spin liquid. By implementing a recently developed variational approach based on the exact fractionalized excitations of the zero-field model, we demonstrate that the field-induced spin liquid is gapped and belongs to Kitaev’s 16-fold way. Specifically, the low-field non-Abelian liquid with Chern number C = ±1 transitions into an Abelian liquid with C = ±4. The critical field and the field-dependent behaviors of key physical quantities are in good quantitative agreement with published numerical results. Furthermore, we derive an effective field theory for the field-induced critical point which readily explains the ostensibly gapless nature of the intermediate-field spin liquid.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2020

Magic-angle semimetals

Abstract Breakthroughs in two-dimensional van der Waals heterostructures have revealed that twisting creates a moiré pattern that quenches the kinetic energy of electrons, allowing for exotic many-body states. We show that cold atomic, trapped ion, and metamaterial systems can emulate the effects of a twist in many models from one to three dimensions. Further, we demonstrate at larger angles (and argue at smaller angles) that by considering incommensurate effects, the magic-angle effect becomes a single-particle quantum phase transition (including in a model for twisted bilayer graphene in the chiral limit). We call these models “magic-angle semimetals”. Each contains nodes in the band structure and an incommensurate modulation. At magic-angle criticality, we report a nonanalytic density of states, flat bands, multifractal wave functions that Anderson delocalize in momentum space, and an essentially divergent effective interaction scale. As a particular example, we discuss how to observe this effect in an ultracold Fermi gas.

Materials Science↗

DOE OSTI2022

Correlation-driven electron-hole asymmetry in graphene field effect devices

Electron-hole asymmetry is a fundamental property in solids that can determine the nature of quantum phase transitions and the regime of operation for devices. The observation of electron-hole asymmetry in graphene and recently in twisted graphene and moiré heterostructures has spurred interest into whether it stems from single-particle effects or from correlations, which are core to the emergence of intriguing phases in moiré systems. Here, we report an effective way to access electron-hole asymmetry in 2D materials by directly measuring the quasiparticle self-energy in graphene/Boron Nitride field-effect devices. As the chemical potential moves from the hole to the electron-doped side, we see an increased strength of electronic correlations manifested by an increase in the band velocity and inverse quasiparticle lifetime. These results suggest that electronic correlations intrinsically drive the electron-hole asymmetry in graphene and by leveraging this asymmetry can provide alternative avenues to generate exotic phases in twisted moiré heterostructures.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Two-component exciton condensates in an electron–hole bilayer

Macroscopic quantum coherence emerges when bosons condense into a Bose–Einstein condensate (BEC). Excitons are a long-sought solid-state route to high-temperature BECs with strong interactions, electrical tunability and potentially multicomponent spinor order, but conclusive evidence for equilibrium condensation has remained elusive. Here we report evidence for two-component exciton BECs in MoSe 2 /hBN/WSe 2 electron–hole bilayers by probing the spin–valley susceptibility of constituent electrons and holes. This heterostructure hosts equilibrium exciton fluids with four spin–valley flavours. Magneto-optical spectroscopy in a dilution refrigerator reveals three exciton condensate phases with distinct flavour polarizations. At zero magnetic field, the many-body ground state is a coherent superposition of two condensed intravalley exciton flavours. Under a magnetic field, the intravalley exciton condensate first switches to a two-component intervalley condensate through a first-order quantum phase transition at a weak critical field and then turns into a fully polarized single-component condensate at high fields. The condensate signatures form a dome in density–temperature space, persisting up to approximately 1.8 K. Our results establish van der Waals electron–hole bilayers as a versatile platform for strongly interacting, multicomponent exciton BECs.

Qi, Ruishi [University of California, Berkeley, CA↗

DOE OSTI2020

Experimental observation of drumhead surface states in SrAs 3

The topological nodal-line semimetal (TNS) is a unique class of material with a one dimensional line node accompanied by a nearly dispersionless two-dimensional sur- face state. However, a direct observation of the so called drumhead surface state within current nodal-line materials is still elusive. Here, using high-resolution angle- resolved photoemission spectroscopy (ARPES) along with first-principles calculations, we report the observation of a topological nodal-loop (TNL) in SrAs 3 , whereas CaAs 3 exhibits topologically trivial state. Our data reveal that surface projections of the bulk nodal-points are connected by clear drumhead surface states in SrAs 3 . Furthermore, our magneto-transport and magnetization data clearly suggest the presence (absence) of surface state in SrAs 3 (CaAs 3 ). Notably, the observed topological states in RAs 3 (R = Ca, Sr) are well separated from other bands in the vicinity of the Fermi level. RAs 3 , thus, offers a unique opportunity to realize an archetype nodal-loop semimetal and establish a platform for gaining a deeper understanding of the quantum phase transitions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2015

Perspective: Extremely fine tuning of doping enabled by combinatorial molecular-beam epitaxy

Chemical doping provides an effective method to control the electric properties of complex oxides. However, the state-of-art accuracy in controlling doping is limited to about 1%. This hampers elucidation of the precise doping dependences of physical properties and phenomena of interest, such as quantum phase transitions. Using the combinatorial molecular beam epitaxy, we improve the accuracy in tuning the doping level by two orders of magnitude. We illustrate this novel method by two examples: a systematic investigation of the doping dependence of interface superconductivity, and a study of the competing ground states in the vicinity of the insulator-to-superconductor transition.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Tuning energy barriers by doping 2D group-IV monochalcogenides

Structural degeneracies underpin the ferroic behavior of anisotropic next-generation two-dimensional materials and lead to peculiar two-dimensional structural transformations under external fields, charge doping, and/or temperature. The most direct indicator of the ease of these transformations is an elastic energy barrier, defined as the energy difference between the (degenerate) structural ground state unit cell and a unit cell with an increased structural symmetry. Proximity of a two-dimensional material to a bulk substrate can affect the magnitude of the critical fields and/or temperature at which these transformations occur, with the first effect being a relative charge transfer, which could trigger a structural quantum phase transition. With this physical picture in mind, we report the effect of modest charge doping (within -0.2 and +0.2 electrons per unit cell) on the elastic energy barrier J s of ferroelastic black phosphorene and nine ferroelectric/ferroelastic monochalcogenide monolayers. J s is the energy needed to create a Pnm2 1 →P4/nmm two-dimensional structural transformation, and it is sensitive to the orbital character of the electronic charge added or removed. Similar to the effect on the elastic energy barrier of ferroelastic SnO monolayers, group-IV monochalcogenide monolayers show a tunable elastic energy barrier for similar amounts of doping, and a decrease (increase) of J s can be engineered under a modest hole (electron) doping of not more than one-tenth of an electron or a hole per atom.

36 MATERIALS SCIENCE↗

DOE OSTI2018

Combinatorial synthesis and high-throughput characterization of copper-oxide superconductors

Fast synthesis and screening of materials are vital to the advance of materials science and are an essential component of the Materials Genome Initiative. We use copper-oxide superconductors as an example to demonstrate the power of integrating combinatorial molecular beam epitaxy synthesis with high-throughput electric transport measurements. Leveraging this method, we have generated a phase diagram with more than 800 compositions in order to unravel the doping dependence of interface superconductivity. In another application of the same method, we have studied the superconductor-to-insulator quantum phase transition with unprecedented accuracy in tuning the chemical doping level.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗