Search NASA⌕ Search

SEARCH · Search NASA

Results for “Mott transition”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Tuning moiré excitons and correlated electronic states through layer degree of freedom

Moiré coupling in transition metal dichalcogenides (TMDCs) superlattices introduces flat minibands that enable strong electronic correlation and fascinating correlated states, and it also modifies the strong Coulomb-interaction-driven excitons and gives rise to moiré excitons. Here, we introduce the layer degree of freedom to the WSe 2 /WS 2 moiré superlattice by changing WSe 2 from monolayer to bilayer and trilayer. We observe systematic changes of optical spectra of the moiré excitons, which directly confirm the highly interfacial nature of moiré coupling at the WSe 2 /WS 2 interface. In addition, the energy resonances of moiré excitons are strongly modified, with their separation significantly increased in multilayer WSe 2 /monolayer WS 2 moiré superlattice. The additional WSe 2 layers also modulate the strong electronic correlation strength, evidenced by the reduced Mott transition temperature with added WSe 2 layer(s). The layer dependence of both moiré excitons and correlated electronic states can be well described by our theoretical model. Our study presents a new method to tune the strong electronic correlation and moiré exciton bands in the TMDCs moiré superlattices, ushering in an exciting platform to engineer quantum phenomena stemming from strong correlation and Coulomb interaction.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Spatially Distributed Ramp Reversal Memory in VO 2

Ramp‐reversal memory has recently been discovered in several insulator‐to‐metal transition materials where a non‐volatile resistance change can be set by repeatedly driving the material partway through the transition. This study uses optical microscopy to track the location and internal structure of accumulated memory as a thin film of VO 2 is temperature cycled through multiple training subloops. These measurements reveal that the gain of insulator phase fraction between consecutive subloops occurs primarily through front propagation at the insulator‐metal boundaries. By analyzing transition temperature maps, it is found, surprisingly, that the memory is also stored deep inside both insulating and metallic clusters throughout the entire sample, making the metal‐insulator coexistence landscape more rugged. This non‐volatile memory is reset after heating the sample to higher temperatures, as expected. Diffusion of point defects is proposed to account for the observed memory writing and subsequent erasing over the entire sample surface. By spatially mapping the location and character of non‐volatile memory encoding in VO 2 , this study results enable the targeting of specific local regions in the film where the full insulator‐to‐metal resistivity change can be harnessed in order to maximize the working range of memory elements for conventional and neuromorphic computing applications.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Materials Selection Principles for Designing Electro‐Thermal Neurons

Artificial neurons exhibiting volatile threshold switching and action potential‐like oscillations are crucial for brain‐inspired computing. While Complimentary Metal‐Oxide‐Semiconductor (CMOS)‐based strategies require hundreds of transistors to simulate each neuron, neuronal oscillations arise spontaneously in individual electro‐thermal devices due to nonlinearities like the Mott transition in VO 2 . Despite improved understanding of the physics, quantitative connections between neuronal performance and material properties remain under‐explored, preventing predictive neuron design and rational materials selection. In this work, a physics‐aware forward design methodology is developed for interrogating a wide palette of materials with properties varying by orders of magnitude, and their performance (high frequency, high dynamical reconfigurability and low power) under external circuit and device geometry constraints is assessed. The space of viable materials is identified to be much larger than previously recognized, with candidates from a range of materials classes, including Ge, GaP and MoS 2 . CMOS‐compatible performance (such as 100 GHz oscillating frequencies) can be achieved with CMOS‐compatible node sizes (≈10 nm). Finally, combinations of material properties yielding desired neuronal performance under uncertain design constraints are considered. This work solidifies forward design principles for electro‐thermal neuron devices, a necessary pre‐condition for inverse design from desired neuronal performance to required materials properties.

compact model↗
DOE OSTI2024

Hidden transport phenomena in an ultraclean correlated metal

Advancements in materials synthesis have been key to unveil the quantum nature of electronic properties in solids by providing experimental reference points for a correct theoretical description. Here, we report hidden transport phenomena emerging in the ultraclean limit of the archetypical correlated electron system SrVO 3 . The low temperature, low magnetic field transport was found to be dominated by anisotropic scattering, whereas, at high temperature, we find a yet undiscovered phase that exhibits clear deviations from the expected Landau Fermi liquid, which is reminiscent of strange-metal physics in materials on the verge of a Mott transition. Further, the high sample purity enabled accessing the high magnetic field transport regime at low temperature, which revealed an anomalously high Hall coefficient. Taken with the strong anisotropic scattering, this presents a more complex picture of SrVO 3 that deviates from a simple Landau Fermi liquid. These hidden transport anomalies observed in the ultraclean limit prompt a theoretical reexamination of this canonical correlated electron system beyond the Landau Fermi liquid paradigm, and more generally serves as an experimental basis to refine theoretical methods to capture such nontrivial experimental consequences emerging in correlated electron systems.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Site-selective correlations in interacting flat-band quasicrystals

Model lattices such as the kagome and Lieb lattices have been widely investigated to elucidate the properties of interacting flat-band systems. While a quasicrystal does not have proper bands, the noninteracting density of states of several of them displays the typical signature of a flat band pinned at the Fermi level: a delta-function zero-energy peak. Here, we employ quantum Monte Carlo simulations to determine the effect of onsite repulsion on these quasicrystals. While global properties such as the antiferromagnetic structure factor and the specific heat behave similarly as in the case of periodic lattices undergoing a Mott transition, the behavior of the local density of states depends on the coordination number of the site. In particular, sites with the smallest coordination number, which give the dominant spectral-weight contribution to the zero-energy peak, are the ones most strongly impacted by the interaction. Besides establishing site-selective correlations in quasicrystals, our work also points to the importance of the real-space structure of flat bands in interacting systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Fermi-liquid theory and divergences of the two-particle irreducible vertex in the periodic Anderson lattice

Here we analyze the divergences of the irreducible vertex function in dynamical mean field theory, which may indicate either a nonphysical breakdown of the perturbation theory or a response to some physical phenomenon. To investigate this question, we construct a quasiparticle vertex from the diverging irreducible vertex functions. This vertex describes the scattering between quasiparticles and quasiholes in a Fermi liquid. We show that the quasparticle vertex does not diverge in the charge channel, wherein the irreducible vertex does diverge; and we show that the quasiparticle vertex does diverge in the spin channel, wherein the irreducible vertex does not diverge. This divergence occurs at the Mott transition, wherein the Fermi-liquid theory breaks down. Both the half filled Hubbard and Anderson lattices are investigated. In general, our results support that the divergences of the irreducible vertex function do not indicate a nonphysical failure of the perturbation theory. Instead, the divergences are the mathematical consequence of inverting a matrix (the local charge susceptibility) which accumulates increasingly negative diagonal elements as the Hubbard interaction suppresses charge fluctuations. Indeed, we find that the first divergences of the irreducible vertex in both Hubbard and Anderson lattices occurs near the maximum magnitude of the (negative) vertex-connected part of the charge susceptibility.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Machine learning predictions for local electronic properties of disordered correlated electron systems

We present a scalable machine learning (ML) model to predict local electronic properties such as on-site electron number and double occupation for disordered correlated electron systems. Our approach is based on the locality principle, or the nearsightedness nature, of many-electron systems, which means local electronic properties depend mainly on the immediate environment. A ML model is developed to encode this complex dependence of local quantities on the neighborhood. We demonstrate our approach using the square-lattice Anderson-Hubbard model, which is a paradigmatic system for studying the interplay between Mott transition and Anderson localization. We develop a lattice descriptor based on the group-theoretical method to represent the on-site random potentials within a finite region. The resultant feature variables are used as input to a multilayer fully connected neural network, which is trained from data sets of variational Monte Carlo (VMC) simulations on small systems. We show that the ML predictions agree reasonably well with the VMC data. Our work underscores the promising potential of ML methods for multiscale modeling of correlated electron systems.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Linearly dispersive bands at the onset of correlations in K 𝑥 ⁢C 60 films

Molecular crystals are a flexible platform to induce novel electronic phases. Due to the weak forces between molecules, intermolecular distances can be varied over larger ranges than interatomic distances in atomic crystals. On the other hand, the hopping terms are generally small, which results in narrow bands, strong correlations, and heavy electrons. Here, by growing K x C 60 fullerides on hexagonal layered Bi 2 Se 3 , we show that upon doping the series undergoes a Mott transition from a molecular insulator to a correlated metal and an in-gap state evolves into highly dispersive Dirac-like fermions at half filling, where superconductivity occurs. This picture challenges the commonly accepted description of the low-energy quasiparticles as appearing from a gradual electron doping of the conduction states and suggests an intriguing parallel with the more famous family of the cuprate superconductors. More in general, it indicates that molecular crystals offer a viable route to engineer electron-electron interactions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Sachdev-Ye-Kitaev models and beyond: Window into non-Fermi liquids

In this work is a review of the Sachdev-Ye-Kitaev (SYK) model of compressible quantum many-body systems without quasiparticle excitations, and its connections to various theoretical studies of non-Fermi liquids in condensed matter physics. The review is placed in the context of numerous experimental observations on correlated electron materials. Strong correlations in metals are often associated with their proximity to a Mott transition to an insulator created by the local Coulomb repulsion between the electrons. The phase diagrams of a number of models of such a local electronic correlation are explored, employing a dynamical mean-field theory in the presence of random spin exchange interactions. Numerical analyses and analytical solutions, using renormalization group methods and expansions in large spin degeneracy, lead to critical regions that display SYK physics. The models studied include the single-band Hubbard model, the t–J model, and the two-band Kondo-Heisenberg model in the presence of random spin exchange interactions. Also examined are non-Fermi liquids obtained by considering each SYK model with random four-fermion interactions to be a multiorbital atom, with the SYK atoms arranged in an infinite lattice. Connections are made to theories of sharp Fermi surfaces without any low-energy quasiparticles in the absence of spatial disorder, obtained by coupling a Fermi liquid to a gapless boson; a systematic large-N theory of such a critical Fermi surface, with SYK characteristics, is obtained by averaging over an ensemble of theories with random boson-fermion couplings. Finally, an overview of the links between the SYK model and quantum gravity is presented, and the review ends with an outlook on open questions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Giant enhancement of exciton diffusivity in two-dimensional semiconductors

Two-dimensional (2D) semiconductors bear great promise for application in optoelectronic devices, but the low diffusivity of excitons stands as a notable challenge for device development. Here, we demonstrate that the diffusivity of excitons in monolayer MoS 2 can be improved from 1.5 ± 0.5 to 22.5 ± 2.5 square centimeters per second with the presence of trapped charges. This is manifested by a spatial expansion of photoluminescence when the incident power reaches a threshold value to enable the onset of exciton Mott transition. The trapped charges are estimated to be in a scale of 10 10 per square centimeter and do not affect the emission features and recombination dynamics of the excitons. The result indicates that trapped charges provide an attractive strategy to screen exciton scattering with phonons and impurities/defects. Pointing towards a new pathway to control exciton transport and many-body interactions in 2D semiconductors.

42 ENGINEERING↗
DOE OSTI2023

Coupled topological flat and wide bands: Quasiparticle formation and destruction

Flat bands amplify correlation effects and are of extensive current interest. They provide a platform to explore both topology in correlated settings and correlation physics enriched by topology. Recent experiments in correlated kagome metals have found evidence for strange-metal behavior. A major theoretical challenge is to study the effect of local Coulomb repulsion when the band topology obstructs a real-space description. In a variant to the kagome lattice, we identify an orbital-selective Mott transition in any system of coupled topological flat and wide bands. This was made possible by the construction of exponentially localized and Kramers-doublet Wannier functions, which, in turn, leads to an effective Kondo-lattice description. Our findings show how quasiparticles are formed in such coupled topological flat-wide band systems and, equally important, how they are destroyed. Our work provides a conceptual framework for the understanding of the existing and emerging strange-metal properties in kagome metals and beyond.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Suppression of Stacking Order with Doping in 1T-TaS 2–x Se x

In 1T-TaS 2–x Se x , the charge density wave (CDW) state features a star of David lattice that expands across layers as the system becomes commensurate upon cooling. The layers can also order along the c-axis, and different stacking orders have been proposed. For this work, using neutron scattering on powder samples, we compared the stacking order previously observed in 1T-TaS 2 when the system is doped with Se. While at low temperature, a 13c layer sequence stacking was observed in TaS 2 ; this type of ordering was not evident with doping. Doping with Se results in a metallic state in which the Mott transition is suppressed, which may be linked to the absence of layer stacking.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Electronic response of a Mott insulator at a current-induced insulator-to-metal transition

The Mott insulator Ca 2 RuO 4 exhibits an insulator-to-metal transition induced by d.c. current. Despite the thorough examination of the structural changes associated with this transition, a comprehensive knowledge of the response of electronic degrees of freedom is still lacking. Here we demonstrate current-induced modifications of the electronic states of Ca 2 RuO 4 . Angle-resolved photoemission spectroscopy in conjunction with four-probe electrical transport (transport-ARPES) measurements reveal a clear reduction of the Mott gap and a modification in the dispersion of the Ru bands. Based on a free-energy analysis, we show that the current-induced phase is electronically distinct from the high-temperature zero-current metallic phase. Our results highlight strong interplay of lattice- and orbital-dependent electronic responses in the current-driven insulator-to-metal transition.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Semimetal–Mott insulator quantum phase transition of the Hubbard model on the honeycomb lattice

We take advantage of recent improvements in the grand canonical hybrid Monte Carlo algorithm, to perform a precision study of the single-particle gap in the hexagonal Hubbard model, with on-site electron-electron interactions. After carefully controlled analyses of the Trotter error, the thermodynamic limit, and finite-size scaling with inverse temperature, we find a critical coupling of U c /κ = 3.834(14) and the critical exponent zν = 1.185(43). Under the assumption that this corresponds to the expected antiferromagnetic Mott transition, we are also able to provide a preliminary estimate β = 1.095(37) for the critical exponent of the order parameter. We consider our findings in view of the SU(2) Gross-Neveu, or chiral Heisenberg, universality class. Here, we also discuss the computational scaling of the hybrid Monte Carlo algorithm, and possible extensions of our work to carbon nanotubes, fullerenes, and topological insulators.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Picosecond volume expansion drives a later-time insulator–metal transition in a nano-textured Mott insulator

There is significant technological interest in developing ever faster switching between different electronic and magnetic states of matter. Manipulating properties at terahertz rates requires accessing the intrinsic timescales of both electrons and associated phonons, which is possible with short-pulse photoexcitation. However, in many Mott insulators, the electronic transition is accompanied by the nucleation and growth of percolating domains of the changed lattice structure, leading to empirical timescales dominated by slowly coarsening dynamics. Here, in this study, we use time-resolved X-ray diffraction and reflectivity measurements to show that the photoinduced insulator-to-metal transition in an epitaxially strained Mott insulating thin film occurs without observable domain formation and coarsening effects, allowing the study of the intrinsic electronic and lattice dynamics. Above a fluence threshold, the initial electronic excitation drives a fast lattice rearrangement, which is followed by a slower electronic evolution into a metastable nonequilibrium state. Microscopic model calculations based on time-dependent dynamical mean-field theory and semiclassical lattice dynamics explain the threshold behaviour and elucidate the delayed onset of the electronic phase transition. This work highlights the importance of combined electronic and structural studies in unravelling the physics of dynamic transitions and the timescales of photoinduced processes. During a photoinduced phase transition, electronic rearrangements are usually faster than lattice ones. Time-resolved measurements now show that the insulator-to-metal transition in a thin-film Mott insulator is preceded by lattice reconfiguration.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Pressure-Induced Insulator–Metal Transition in Two-Dimensional Mott Insulator NiPS 3

The pressure-induced insulator to metal transition (IMT) of layered magnetic nickel phosphorous tri-sulfide NiPS 3 was studied in-situ under quasi-uniaxial conditions by means of electrical resistance (R) and X-ray diffraction (XRD) measurements. This sluggish transition is shown to occur at 35 GPa. Transport measurements show no evidence of superconductivity to the lowest measured temperature (~2 K). The structure results presented here differ from earlier in-situ work that subjected the sample to a different pressure state, suggesting that in NiPS 3 the phase stability fields are highly dependent on strain. Furthermore, it is suggested that careful control of the strain is essential when studying the electronic and magnetic properties of layered van der Waals solids.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Mott insulators in moiré transition metal dichalcogenides at fractional fillings: Slave-rotor mean-field theory

In this study, we study a slave-rotor mean-field theory of an extended Hubbard model, applicable to transition metal dichalcogenide moiré systems, that captures both the formation of Wigner crystals as well as exotic spin states on top of these charge backgrounds. Phase diagrams are mapped out for different choices of long-range Coulomb repulsion strength, reproducing several experimentally found Wigner crystal states. Assuming unbroken time-reversal symmetry, we find several spin-liquid states as well as dimer states at fractional fillings. While spin dimer states are always found to have the lowest mean-field energy, several spin-liquid states are energetically competitive and may be stabilized by including gauge fluctuations or further interaction terms. We further discuss possible experimental signatures of these states pertinent to two-dimensional moiré heterostructures.

Charge order↗