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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.

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At least 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Transport phase diagram and anomalous metallicity in superconducting infinite-layer nickelates

Despite obvious similarities in their electronic and crystallographic structures, it remains unclear whether the interactions that shape the normal and superconducting (SC) state properties of high-T c cuprates and infinite-layer nickelates (ILNs) have the same origin. This question has been brought into sharper focus with recent studies on ILNs of improved crystallinity that reveal a SC dome of comparable extent and similar transport properties above T c as the hole-doped cuprates. The evolution of these properties in the magnetic-field-induced normal state, however, has yet to be determined. Here, we examine the magnetotransport properties of new-generation Nd 1−x Sr x NiO 2 films in the T → 0 limit across the phase diagram in fields up to 54 T. This extensive study reveals that the limiting low-T form of the normal-state resistivity in ILNs exhibits non-Fermi-liquid behaviour over an extended doping range inside the SC dome, rather than at a singular quantum critical point. While there are clear differences in the charge dynamics of ILNs and cuprates, most notably in the magnetoresistance, our findings reveal that both systems exhibit anomalous metallicity characteristic of a quantum critical phase.

Hsu, Yu-Te↗
DOE OSTI2024

Nonperturbative phase diagram of two-dimensional N = ( 2 , 2 ) super-Yang-Mills theory

We consider two-dimensional N = ( 2 , 2 ) Yang-Mills theory with gauge group SU ( N ) in Euclidean signature compactified on a torus with thermal fermion boundary conditions imposed on one cycle. We perform nonperturbative lattice analyses of this theory for large 12 ≤ N ≤ 20 . Although no holographic dual of this theory is yet known, we conduct numerical investigations to check for features similar to the two-dimensional N = ( 8 , 8 ) Yang–Mills theory, which has a well-defined gravity dual. We perform lattice field theory calculations to determine the phase diagram, observing a spatial deconfinement transition similar to the maximally supersymmetric case. However, the transition does not continue to low temperature, implying the absence of a topology-changing transition between black hole geometries in any holographic dual for this four-supercharge theory. Published by the American Physical Society 2024

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Anomalous excitonic phase diagram in band-gap-tuned Ta2Ni(Se,S)5

Abstract During a band-gap-tuned semimetal-to-semiconductor transition, Coulomb attraction between electrons and holes can cause spontaneously formed excitons near the zero-band-gap point, or the Lifshitz transition point. This has become an important route to realize bulk excitonic insulators – an insulating ground state distinct from single-particle band insulators. How this route manifests from weak to strong coupling is not clear. In this work, using angle-resolved photoemission spectroscopy (ARPES) and high-resolution synchrotron x-ray diffraction (XRD), we investigate the broken symmetry state across the semimetal-to-semiconductor transition in a leading bulk excitonic insulator candidate system Ta 2 Ni(Se,S) 5 . A broken symmetry phase is found to be continuously suppressed from the semimetal side to the semiconductor side, contradicting the anticipated maximal excitonic instability around the Lifshitz transition. Bolstered by first-principles and model calculations, we find strong interband electron-phonon coupling to play a crucial role in the enhanced symmetry breaking on the semimetal side of the phase diagram. Our results not only provide insight into the longstanding debate of the nature of intertwined orders in Ta 2 NiSe 5 , but also establish a basis for exploring band-gap-tuned structural and electronic instabilities in strongly coupled systems.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Proton Number Cumulants and Correlation Functions from Hydrodynamics and the QCD Phase Diagram

We analyze the behavior of (net-)proton number cumulants in central collisions of heavy ions across a broad collision energy range by utilizing hydrodynamic simulations. The calculations incorporate essential non-critical contributions to proton fluctuations such as repulsive baryonic core and exact baryon-number conservation. The experimental data are consistent with non-critical physics at collision energies of √SNN ≥ 20 GeV. The data from the STAR and HADES collaborations at lower collision energies indicate an excess of (multi-)proton correlations over the non-critical reference. This observation is discussed in the context of different mechanisms, including the possibility of a critical point in the baryon-rich region of the QCD phase diagram.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Chiral spin symmetry and the QCD phase diagram

Lattice QCD simulations with chirally symmetric quarks have recently established approximate SU(2) CS and SU(2N F ) symmetries of the quantum effective action in a temperature range above the chiral crossover T ch , in which color-electric interactions between quarks dominate the dynamics. We show that such an intermediate temperature range between the chirally broken and plasma regimes is fully consistent with published screening mass spectra, which demonstrate the breakdown of thermal perturbation theory at the crossover between the partonic and the chiral spin symmetric regime at T s ~(2–3)T ch . From the known behavior of screening masses with baryon chemical potential, we deduce qualitatively how this chiral spin symmetric band extends into the QCD phase diagram. In the cold and dense region, we propose parity doubled baryons as possible candidates for chiral spin symmetric matter. This represents a special case of quarkyonic matter with confinement and restored chiral symmetry, and can smoothly transform to quark matter at sufficiently high densities. Finally, we discuss the potential of dilepton spectra to identify such matter forms.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Theoretical phase diagram of two-component composite fermions in double-layer graphene

Theory predicts that double layer systems realize “two-component composite fermions,” which are formed when electrons capture both intra- and inter-layer vortices, to produce a wide variety of new strongly correlated liquid and crystal states as a function of the layer separation. Recent experiments in double layer graphene have revealed a large number of layer-correlated fractional quantum Hall states in the lowest Landau level, many of which have not been studied quantitatively in previous theoretical works. We consider the competition between various liquid and crystal states at several of these filling factors (specifically, the states at total filling factors ν = 3/7, 4/9, 6/11, 4/7, 3/5, 2/3, and 4/5) to determine the theoretical phase diagram as a function of the layer separation. We compare our results with experiments and identify various observed states. In particular, we show that at small layer separations the states at total fillings ν = 3/7 and ν = 3/5 are partially pseudospin polarized, where pseudospin refers to the layer index. For certain fractions, such as ν = 3/7, interlayer correlations are predicted to survive to surprisingly large interlayer separations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Quantum Alternating Operator Ansatz (QAOA) Phase Diagrams and Applications for Quantum Chemistry

Determining Hamiltonian ground states and energies is a challenging task with many possible approaches on quantum computers. While variational quantum eigensolvers are popular approaches for near term hardware, adiabatic state preparation is an alternative that does not require noisy optimization of parameters. Beyond adiabatic schedules, QAOA is an important method for optimization problems. In this work we modify QAOA to apply to finding ground states of molecules and empirically evaluate the modified algorithm on several molecules. This modification applies physical insights used in classical approximations to construct suitable QAOA operators and initial state. We find robust qualitative behavior for QAOA as a function of the number of steps and size of the parameters, and demonstrate this behavior also occurs in standard QAOA applied to combinatorial search. To this end we introduce QAOA phase diagrams that capture its performance and properties in various limits. In particular we show a region in which non-adiabatic schedules perform better than the adiabatic limit while employing lower quantum circuit depth. We further provide evidence our results and insights also apply to QAOA applications beyond chemistry.

Kremenetski, Vladimir↗
DOE OSTI2025

Dome-like pressure-temperature phase diagram of the cooperative Jahn–Teller distortion in NaNiO 2

NaNiO 2 is a Ni 3+ -containing layered material consisting of alternating triangular networks of Ni and Na cations, separated by octahedrally-coordinated O anions. At ambient pressure, it features a collinear Jahn–Teller distortion below $T^{JT}_{onset} ≈ 480$ K, which disappears in a first-order transition on heating to $T^{JT}_{onset} ≈ 500$ K, corresponding to the increase in symmetry from monoclinic to rhombohedral. It was previously studied by variable-pressure neutron diffraction (Nagle-Cocco et al 2022 ACS Inorg. Chem. 61 4312) and found to exhibit an increasing $T^{JT}_{onset}$ with pressure up to ∼5 GPa. In this work, powdered NaNiO 2 was studied via variable-pressure synchrotron x-ray diffraction up to pressures of ∼67 GPa at 294 K and 403 K. Suppression of the collinear Jahn–Teller ordering is observed via the emergence of a high-symmetry rhombohedral phase, with the onset pressure occurring at ∼18 GPa at both studied temperatures. Further, a discontinuous decrease in unit cell volume is observed on transitioning from the monoclinic to the rhombohedral phase. These results taken together suggest that in the vicinity of the transition, application of pressure causes the Jahn–Teller transition temperature, $T^{JT}_{onset}$, to decrease rapidly. We conclude that the pressure-temperature phase diagram of the cooperative Jahn–Teller distortion in NaNiO 2 is dome-like.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Ubiquitous enhancement of nematic fluctuations across the phase diagram of iron based superconductors probed by the Nernst effect

The role of nematic fluctuations for unconventional superconductivity has been the subject of intense discussions for many years. In iron-based superconductors, the most established probe for electronic-nematic fluctuations, i.e. the elastoresistivity seems to imply that superconductivity is reinforced by electronic-nematic fluctuations, since the elastoresistivity amplitude peaks at or close to optimal T c . However, on the over-doped side of the superconducting dome, the diminishing elastoresistivity suggests a negligible importance in the mechanism of superconductivity. Here we introduce the Nernst coefficient as a genuine probe for electronic nematic fluctuations, and we show that the amplitude of the Nernst coefficient tracks the superconducting dome of two prototype families of iron-based superconductors, namely Rh-doped BaFe 2 As 2 and Co-doped LaFeAsO. Our data thus provide fresh evidence that in these systems, nematic fluctuations foster the superconductivity throughout the phase diagram.

36 MATERIALS SCIENCE↗
DOE OSTI2021

An SYK-inspired model with density–density interactions: Spectral & wave function statistics, Green’s function and phase diagram

The Sachdev–Ye–Kitaev (SYK) model is a rare example of a strongly-interacting system that is analytically tractable. Tractability arises because the model is largely structureless by design and therefore artificial: while the interaction is restricted to two-body terms, interaction matrix elements are “randomized” and therefore the corresponding interaction operator does not commute with the local density. Unlike conventional density–density-type interactions, the SYK-interaction is, in this sense, not integrable. We here investigate a variant of the (complex) SYK model, which restores this integrability. It features a randomized single-body term and a density–density-type interaction. We present numerical investigations suggesting that the model exhibits two integrable phases separated by several intermediate phases including a chaotic one. The chaotic phase carries several characteristic SYK-signatures including in the spectral statistics and the frequency scaling of the Green’s function and therefore should be adiabatically connected to the non-Fermi liquid phase of the original SYK model. Thus, our model Hamiltonian provides a bridge from the SYK-model towards microscopic realism.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Complex pressure-temperature structural phase diagram of the honeycomb iridate Cu 2 IrO 3

Cu 2 IrO 3 is among the newest layered honeycomb iridates and a promising candidate to harbor a Kitaev quantum spin liquid state. Here, we investigate the pressure and temperature dependence of its structure through a combination of powder x-ray diffraction and x-ray absorption fine structure measurements, as well as ab initio evolutionary structure search. At ambient pressure, we revise the previously proposed C2/c solution with a related but notably more stable P2 1 /c structure. Pressures below 8 GPa drive the formation of Ir-Ir dimers at both ambient and low temperatures, similar to the case of Li 2 IrO 3 . At higher pressures, the structural evolution dramatically depends on temperature. Furthermore, a large discontinuous reduction of the Ir honeycomb interplanar distance is observed around 15 GPa at room temperature, likely driven by a collapse of the O-Cu-O dumbbell bonds. At 15 K, pressures beyond 20 GPa first lead to an intermediate phase featuring a continuous reduction of the interplanar distance, which then collapses at 30 GPa across yet another phase transition. However, the resulting structure around 40 GPa is not the same at room and low temperatures. Remarkably, the reduction in interplanar distance leads to an apparent healing of the stacking faults at room temperature, but not at 15 K. Possible implications on the evolution of electronic structure of Cu 2 IrO 3 with pressure are discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Pressure-temperature phase diagram of CaK ( Fe 1 – x Mn x ) 4 As 4 ( x = 0.024 )

Resistance measurements on single crystals of CaK(Fe 1–x Mn x ) 4 As 4 (x = 0.024) were performed under hydrostatic pressure up to 5.15 GPa. The pressure dependence of the magnetic and superconducting transition temperatures and that of the superconducting upper critical field are reported. Furthermore, our results show that upon increasing pressure, the magnetic transition temperature T N is suppressed, whereas the superconducting transition temperature T c first increases and then decreases, exhibiting a maximum at a pressure p c corresponding to the intersection of the T N (p) and T c (p) lines. In addition, a minimum in the normalized slope of the superconducting upper critical field as well as a change in the pressure dependence of the inferred superconducting coherence length are observed at p c , suggesting a difference in the Fermi surface of the paramagnetic and antiferromagnetic states. Finally, CaK(Fe 1–x Mn x ) 4 As 4 (x = 0.024) likely goes through a half-collapsed tetragonal phase transition at ~4.3 GPa, further demonstrating that the half-collapsed tetragonal transition pressure in the CaKFe 4 As 4 system is relatively insensitive to transition metal substitution.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Effect of Surface Ionic Screening on Polarization Reversal and Phase Diagrams in Thin Antiferroelectric Films for Information and Energy Storage

Emergent behaviors in antiferroelectric thin films due to a coupling between surface electrochemistry and intrinsic polar instabilities are explored within the framework of the modified 2-4-6 Landau-Ginzburg-Devonshire (LGD) thermodynamic approach. By using phenomenological parameters of the LGD potential for a bulk antiferroelectric and a Stephenson-Highland (SH) approach, we study the role of surface ions with a charge density proportional to the relative partial oxygen pressure on the dipole states and their reversal mechanisms in antiferroelectric thin films. The combined LGDSH approach allows the boundaries of antiferroelectric, ferroelectriclike antiferroionic, and electretlike paraelectric states as a function of temperature, oxygen pressure, surface-ion formation energy and concentration, and film thickness to be delineated. This approach also allows the characterization of the polar and antipolar orderings dependence on the voltage applied to the antiferroelectric film, as well as the analysis of their static and dynamic hysteresis loops. Furthermore, the applications of the antiferroelectric films covered with a surface-ion layer for energy and information storage are explored and discussed.

25 ENERGY STORAGE↗
DOE OSTI2024

Structural phase diagram for Sm-substituted BiFeO 3 multiferroics

The structural evolution of Sm substituted BiFe⁢O 3 is studied by total x-ray scattering and structure modeling. It is shown that the crystal structure changes from polar to antipolar and then to nonpolar when the Sm to Bi ratio in the material approaches 20% and 40%, respectively, with no intermixing between the structure types. The evolution is driven by lattice strain induced by the difference in the size of Sm and Bi atoms, leading to changes in the pattern of octahedral tilts and Bi off-centering, which, in turn, induce changes in the multiferroic properties. Furthermore, the substitution ratio at which the different structure types emerge appears to be tied up with the average radius of the atomic species occupying the Bi sites in the perovskite lattice and volume occupied by a formula unit, rendering both quantities useful predictor variables for guiding computational searches for substituted BiFe⁢O 3 multiferroics with improved functional properties.

Ferroelectricity↗
DOE OSTI2025

Finite-temperature phase diagram of the Berenstein-Maldacena-Nastase matrix model on the lattice

We investigate the thermal phase structure of the Berenstein-Maldacena-Nastase matrix model using nonperturbative lattice Monte Carlo calculations. Our main analyses span 3 orders of magnitude in the coupling, involving systems with sizes up to 𝑁𝜏 =24 lattice sites and SU⁡(𝑁) gauge groups with 8 ≤𝑁 ≤16. In addition, we carry out extended checks of discretization artifacts for 𝑁𝜏 ≤128 and gauge group SU(4). We find results for the deconfinement temperature that interpolate between the perturbative prediction at weak coupling and the large-𝑁 dual supergravity calculation at strong coupling. While we confirm that the phase transition is first order for strong coupling, it appears to be continuous for weaker couplings.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Correlation strength and orbital differentiation across the phase diagram of plutonium metal

We compare the trends on the strength of electronic correlations across the different phases of elemental Pu focusing on its site and orbital dependence, using a combination of density functional theory (DFT) and dynamical mean-field theory (DMFT) calculations within the vertex corrected one crossing approximation. We find that Pu-5f states are more correlated in δ -Pu, followed by some crystallographic sites in α and β phases. In addition, we observe that Pu-5f 5/2 and Pu-5f 7/2 orbital differentiation is a general feature of this material, as is site differentiation in the low-symmetry phases. The Pu-5f 5/2 states show Fermi liquid like behavior, whereas the Pu-5f 7/2 states remaining incoherent down to very low temperatures. We correlate the correlation strength in the different phases to their structure and the Pu-5 f occupancy of their crystallographic sites.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Phase diagram and spectroscopic signatures of a supersolid in the quantum ising magnet K 2 Co(SeO 3 ) 2

Supersolid phases are quantum-entangled states of matter exhibiting the dual characteristics of superfluidity and solidity. Theory predicts that hard-core bosons on a triangular lattice can form such phases at half filling and near complete filling. Leveraging an exact mapping between bosons and spin-$\frac{1}{2}$ degrees of freedom, here we show that these phases are realized in the triangular-lattice antiferromagnet K 2 Co(SeO 3 ) 2 . At zero field, neutron diffraction reveals the development of quasi-two-dimensional $\sqrt3$ x $\sqrt3$ magnetic order with Z 3 translational symmetry breaking (solidity), though with reduced amplitude indicating strong quantum fluctuations. These fluctuations manifest as equidistant bands of continuum neutron scattering, where the lowest-energy mode is gapless at K ($\frac{1}{3}$ $\frac{1}{3}$), consistent with broken U(1) spin rotational symmetry (superfluidity). For c-axis-oriented magnetic fields near saturation, we find a second phase consistent with a high-field supersolid. These two supersolids are separated by a pronounced 1/3 magnetization plateau phase that supports coherent spin waves, from which we determine the underlying spin Hamiltonian.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗