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DOE OSTI2023

Continuous Mott Transition in Moiré Semiconductors: Role of Long-Wavelength Inhomogeneities

Recent experiments in moiré transition metal dichalcogenide materials have reported the observation of a continuous bandwidth-tuned transition from a metal to a paramagnetic Mott insulator at a fixed filling of one electron per moiré unit cell. The electrical transport measurements reveal a number of puzzling features that are seemingly at odds with the theoretical expectations of an interaction-induced, but disorder-free, bandwidth-tuned metal-insulator transition. In this Letter, we include the effects of long-wavelength inhomogeneities, building on the results for a continuous metal-insulator transition at fixed filling in the clean limit. We examine the effects of mesoscale inhomogeneities near the critical point on transport using the framework of random resistor networks, highlighting the salient differences from a simple percolation-based picture. Finally, we place our results in the context of recent and ongoing experiments.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2020

Synthesis and Characterization of Bulk Nd 1-x Sr x NiO 2 and Nd 1-x Sr x NiO 3

The recent reports of superconductivity in Nd 1-x Sr x NiO 2 /SrTiO 3 heterostructures have reinvigorated interest in potential superconductivity of low-oxidation state nickelates. Synthesis of Ni 1+ -containing compounds is notoriously difficult. In the current work, a combined sol-gel combustion and high-pressure annealing technique was employed to prepare polycrystalline perovskite Nd 1-x Sr x NiO 3 (x = 0, 0.1, and 0.2). Metal nitrates and metal acetates were used as starting materials, and the latter were found to be superior to the former in terms of safety and reactivity. The Nd 1-x Sr x NiO 3 compounds were subsequently reduced to Nd1-xSrxNiO2 using calcium hydride in a sealed, evacuated quartz tube. To understand the synthesis pathway, the evolution from NdNiO3 to NdNiO 2 was monitored using in situ synchrotron x-ray diffraction during the reduction process. Electrical transport properties were consistent with an insulator-metal transition occurring between x = 0 and 0.1 for Nd 1-x Sr x NiO 3 . Superconductivity was not observed in our bulk samples of Nd 1-x Sr x NiO 2 . Neutron diffraction experiments at 3 and 300 K were performed on Nd 0.9 Sr 0.1 NiO 2 , in which no magnetic Bragg reflections were observed, and the results of structural Rietveld refinement are provided.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Instability and evolution of the magnetic ground state in metallic perovskites GdRh 3 C 1-x B x

In this paper, we report investigations of the structural, magnetic, electrical transport and thermal properties of five compositions of the metallic perovskite GdRh 3 C 1–x B x (0.00 ≤ x ≤ 1.00). Our results show that all the five compositions undergo magnetic ordering at low temperatures, but the nature of the ordered state is significantly different in the carbon- and the boron-rich compositions, where the former shows signatures of an amplitude-modulated magnetic structure and the latter exhibits evidences of an equal-moment incommensurate antiferromagnetic ordering. We also observe a remarkable field-dependent evolution of conduction carrier polarization in the compositionally disordered compounds. The outcomes indicate that this system is energetically situated in proximity to a magnetic instability where small variations in the control parameter(s), such as lattice constant and/or electron density, lead to considerably different ground states.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Phase diagram of infinite layer praseodymium nickelate Pr 1– x Sr x NiO 2 thin films

In this paper, we report the phase diagram of infinite layer Pr 1-x Sr x NiO 2 thin films synthesized via topotactic reduction from the perovskite precursor phase using CaH 2 . Based on the electrical transport properties, we find a doping-dependent superconducting dome extending between x = 0.12 and 0.28, with a maximum superconducting transition temperature T c of 14 K at x = 0.18, bounded by weakly insulating behavior on both sides. In contrast to the narrower dome observed in Nd 1–x Sr x NiO 2 , a local T c suppression near x = 0.2 was not observed for the Pr 1-x Sr x NiO 2 system. Normal state Hall effect measurements indicate mixed carrier contributions of both electrons and holes, and show a sign change in the Hall coefficient as functions of temperature and x, quite similar to that in Nd 1-x Sr x NiO 2 . Also similar is the observation of a minimum in the normal state resistivity associated with the superconducting compositions. These findings indicate an infinite layer nickelate phase diagram that is relatively insensitive to the rare-earth element, but suggest that disorder arising from the variations of the ionic radii on the rare-earth site affects the superconducting dome.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Probing exchange bias at the surface of a doped ferrimagnetic insulator

With the realization of stress-induced perpendicular magnetic anisotropy, efficient spin-orbit torque switching, and room temperature topological Hall effect, interest in rare earth iron garnets has been revived in recent years for their potential in spintronic applications. In this study, we investigate the magnetic properties of micrometer-thick Bi and Ga substituted thulium iron garnets (BiGa:TmIG) grown by the liquid-phase epitaxy method. Above the magnetization compensation (MC) temperature, anomalous triple hysteresis is observed in BiGa:TmIG/Pt heterostructures by anomalous Hall effect measurements. X-ray magnetic circular dichroism and energy dispersive spectroscopy measurements reveal its origin as an internal exchange bias (EB) effect arising from inhomogeneities localized at the surface of the film. Possibly depending on the difference in thickness and defect realization of the EB layer, two types of magnetization reversal mechanisms, namely, the Stoner-Wohlfarth type and the reversible domain-wall motion type, are observed. Furthermore, our results show that rich meta-magnetic phases exist in garnets close toMC, which can be robustly tuned by chemical composition engineering and conveniently probed by electrical transport measurements.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Tuning band alignment at a semiconductor-crystalline oxide heterojunction via electrostatic modulation of the interfacial dipole

In this paper, we demonstrate that the interfacial dipole associated with bonding across the SrTiO 3 /Si heterojunction can be tuned through space charge, thereby enabling the band alignment to be altered via doping. Oxygen impurities in Si act as donors that create space charge by transferring electrons across the interface into SrTiO 3 . The space charge induces an electric field that modifies the interfacial dipole, thereby tuning the band alignment from type II to III. The transferred charge, accompanying built-in electric fields, and change in band alignment are manifested in electrical transport and hard x-ray photoelectron spectroscopy measurements. Ab initio models reveal the interplay between polarization and band offsets. We find that band offsets can be tuned by modulating the density of space charge across the interface. Modulating the interface dipole to enable electrostatic altering of band alignment opens additional pathways to realize functional behavior in semiconducting hybrid heterojunctions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Physical properties and electronic structure of single-crystal KCo 2 As 2

We present a method for producing high quality KCo 2 As 2 crystals, stable in air and suitable for a variety of measurements. X-ray diffraction, magnetic susceptibility, electrical transport and heat capacity measurements confirm the high quality and an absence of long range magnetic order down to at least 2 K. Residual resistivity values approaching 0.25 µΩ cm are representative of the high quality and low impurity scattering, and a Sommerfeld coefficient γ = 7.3 mJ/mol K 2 signifies weaker correlations than the Fe-based counterparts. Together with Hall effect measurements, angle-resolved photoemission experiments reveal a Fermi surface consisting of electron pockets at the center and corner of the Brillouin zone, in line with theoretical predictions and in contrast to the mixed carrier types of other pnictides with the ThCr 2 Si 2 structure. A large, linear magnetoresistance of 200% at 14 T, together with an observed linear and hyperbolic, rather than parabolic, band dispersions are unusual characteristics of this compound.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

Effects of dimensionality on the electronic structure of Ruddlesden-Popper chromates Sr n+1 ⁢Cr n ⁢O 3⁢n+1

Transition-metal oxides host a wide variety of electronic phenomena that can be significantly influenced by the effective dimensionality of the system under consideration. These include charge, spin, and orbital orderings, as well as unconventional superconductivity. In this context, the Ruddlesden-Popper chromates Sr n+1 Cr n O 3n+1 emerge as a particularly intriguing series of materials. Formally, the chromium atom displays a rather special 4+ oxidation state throughout the entire series. However, the effective dimensionality changes from quasi-2D to 3D as n increases from 1 to ∞. As a result, the insulating antiferromagnetic behavior observed for n = 1, 2, 3 transforms into itinerant antiferromagnetism with reduced transition temperature for the n = ∞ end member of the series, i.e., the perovskite SrCrO 3 . Further, distinct orbital orderings with exotic singlet states have been predicted for these systems. However, the lack of single-crystal bulk or thin-film samples has made experimental progress difficult. Here we demonstrate the synthesis of thin films of the perovskite SrCrO 3 and the associated layered chromates via oxide molecular beam epitaxy for n = 1 to n = 5. Our electrical transport measurements reveal a gradual evolution from a strongly insulating state in Sr 2 CrO 4 to a metallic state in the end member SrCrO 3 . X-ray absorption spectroscopy measurements demonstrate a varying hybridization strength of the Cr 4+ valence electrons across the series, helping to explain the trend in conduction. Finally, density functional theory calculations further confirm the observed transport trend and identify additional distortions present in the system.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Controlling structural phases of Sn through lattice engineering

Topology and superconductivity, two distinct phenomena, offer unique insight into quantum properties and their applications in quantum technologies, spintronics, and sustainable energy technologies. Tin (Sn) plays a pivotal role here as an element because of its two structural phases, α-Sn exhibiting topological characteristics and β-Sn showing superconductivity. Here, we demonstrate precise control of these phases in Sn thin films using molecular beam epitaxy with systematically varied lattice parameters of the buffer layer. The Sn films exhibit either β-Sn or α-Sn phases as the buffer layer's lattice constant varies from 6.10 Å to 6.48 Å, spanning the range from GaSb (like InAs) to InSb. Further, the crystal structures of α- and β-Sn films are characterized by x-ray diffraction and confirmed by Raman spectroscopy and scanning transmission electron microscopy. Atomic force microscopy validates the smooth, continuous surface morphology. Electrical transport measurements further verify the phases: resistance drop near 3.7 K for β-Sn superconductivity and Shubnikov-de Haas oscillations for α-Sn topological characteristics. Density functional theory shows that α-Sn is stable under tensile strain and β-Sn under compressive strain, aligning well with experimental findings. Hence, this study introduces a platform controlling Sn phases through lattice engineering, enabling innovative applications in quantum technologies and beyond.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Electronic structure of a nodal line semimetal candidate TbSbTe

The 𝐿⁢𝑛⁢SbTe (𝐿⁢𝑛 = Lanthanides) family, like isostructural ZrSiS-type compounds, has emerged as a fertile playground for exploring the interaction of electronic correlations and magnetic ordering with the nodal line band topology. Here, we report on a detailed electronic band structure investigation of TbSbTe, corroborated by electrical transport, thermodynamic, and magnetic studies. Temperature-dependent magnetic susceptibility and thermodynamic transport studies indicate the onset of antiferromagnetic ordering below 𝑇 𝑁 ∼ 5.8K. The electronic band structure study, carried out with high-resolution angle-resolved photoemission spectroscopy measurements aided with density functional theory–based first-principles calculations reveal presence of a nonsymmorphic symmetry-protected Dirac crossing in the Γ-X high-symmetry (HS) direction, which is part of a nodal line along the X-R HS direction. Another Dirac crossing occurs along the Γ-X direction at a relatively higher binding energy, which occurs from $\tilde{𝒞}$ 2⁢𝜈⁢ 𝒫 symmetry which is gapped in the theoretical calculations with the effect of spin-orbit coupling considered. Parallel to this direction, our theoretical calculations and experimental results exhibit strongly momentum-dependent surface bands. In this study, we open an avenue to further uncover the intricate interplay among symmetry-protected topological band structure, spin-orbit coupling, and magnetism in this material and the 𝐿⁢𝑛⁢SbTe family, in general.

Angle-resolved photoemission spectroscopy↗

DOE OSTI2021

Al 0.7 Ga 0.3 N MESFET With All-Refractory Metal Process for High Temperature Operation

In this work, ultrawide bandgap Al 0.7 Ga 0.3 N MESFETs with refractory Tungsten Schottky and Ohmic contacts are studied in 300–675 K environments. Variable-temperature dc electrical transport reveals large ON-state drain current densities for an AlGaN device: 209 mA/mm at 300 K and 156 mA/mm at 675 K in the ON-state (25% reduction). Drain and gate currents are only weakly temperature-dependent, suggesting potential for engineering temperature invariant operation. The ON-/ OFF-ratio is limited by OFF-state leakage through the gate, which is attributed to damage from sputter deposition. Future work using refractory metals with larger work functions that are deposited by electron beam deposition is proposed.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Magnetic transition behavior in epitaxial Fe 47 Rh 47 Pd 6 films

The properties of Fe–Rh–Pd epitaxial thin films grown on MgO(001) were studied as a function of growth temperature. Films grown above 400°C exhibit a first-order antiferromagnetic to ferromagnetic magnetic phase transition with a transition temperature that decreases as the growth temperature is increased. The chemical order parameter computed from the ratio of intensities of the (001) and (002) diffraction peaks is nearly independent of the growth temperature, while the lattice constants change slightly. A comparison of our structural, magnetic, and electrical transport results with first-principle-based calculations as well as literature results indicates that the transition temperature of Fe–Rh-based alloy films depends sensitively on the lattice parameters and is of electronic origin. The transition temperature and its width can be tuned over a wide range by controlling the crystal structure via growth conditions or postdeposition annealing.

36 MATERIALS SCIENCE↗

DOE OSTI2024

EchemAMR (electro-chemical microsctructure scale models with adaptive meshing) [SWR-23-111]

A 3D microstructure resolving electrochemical transport and interfacial chemistry solver. Electrode microstructure plays an important role in determining the performance of an electrochemical system, e.g. lithium ion battery. EchemAMR is a microstructure scale model that solves the governing equations for ion transport, electrical current continuity, interfacial chemistry and structural mechanics. Complex microstructure geometries from imaging can be directly imported into EchemAMR. A volume fraction based description of the geometry on Cartesian grid with an immersed interface formulation enables simplified meshing and large-scale simulations with millions of degrees of freedom. EchemAMR has been tested against systems with analytic solutions for numerical convergence and highly resolved lithium ion battery microstructures. EchemAMR demonstrates excellent mass conversation and efficient scaling on heterogenous High-Performance Computing (HPC) with central and graphics processing units.

Sitaraman, Hariswaran↗

DOE OSTI2023

Vertical nanoscale strain-induced electronic localization in epitaxial La2/3Sr1/3MnO3 films with ZrO2 nanopillar inclusions

Abstract Unusual electrical transport properties associated with weak or strong localization are sometimes found in disordered electronic materials. Here, we report experimental observation of a crossover of electronic behavior from weak localization to enhanced weak localization due to the spatial influence of disorder induced by ZrO 2 nanopillars in (La 2/3 Sr 1/3 MnO 3 ) 1− x :(ZrO 2 ) x ( x = 0, 0.2, and 0.3) nanocomposite films. The spatial strain regions, identified by scanning transmission electron microscopy and high-resolution x-ray diffraction, induce a coexistence of two-dimentional (2D) and three-dimentional (3D) localization and switches to typical 2D localization with increasing density of ZrO 2 pillars due to length scale confinement, which interestingly accords with enhancing vertically interfacial strain. Based on the excellent agreement of our experimental results with one-parameter scaling theory of localization, the enhanced weak localization exists in metal range close to the fixed point. These films provide a tunable experimental model for studying localization in particular the transition regime by appropriate choice of the second epitaxial phase. Graphical Abstract

36 MATERIALS SCIENCE↗

DOE OSTI2021

A Rechargeable Carbon-Oxygen Battery for Efficient, Low-Cost Energy Storage

As part of the Cyclotron Road program, Noon Energy Inc investigated the feasibility of a new class of rechargeable flow battery for long-duration energy storage at the 100+ hour storage capacities needed to make intermittent solar/wind power available 24/7 year-round. Whereas conventional batteries store energy in relatively expensive metals like cobalt, lithium, and vanadium, the new battery stores energy in abundant, ultra-low-cost carbon and oxygen, storage media that cost well below $1 per kWh capacity (less than the cost of their containers). It also can operate with a high roundtrip energy efficiency of ~80% and has 10x higher energy density than conventional aqueous flow batteries, even higher than lithium ion batteries at system level. These properties make it suitable for a variety of potential stationary energy storage applications as well as for electric transportation vehicles (long-haul marine shipping and trucking), so determining the best product-market fit and market entry was a key outcome of Noon’s Cyclotron Road fellowship. Noon had demonstrated initial materials development and proof-of-principle testing before the fellowship. Overall, within the fellowship Noon carried out key initial technology development in market applications, system design, risk assessment and prototyping.

25 ENERGY STORAGE↗

DOE OSTI2023

Tuning anisotropic bonding via chemistry and pressure in layered pnictides and chalcogenides (Final Report)

The overarching goal of this research program, as originally delineated in the proposal “Tuning anisotropic bonding via chemistry and pressure in layered pnictides and chalcogenides” was to develop a predictive, chemistry-driven understanding of the impact of the phonon behavior on thermal properties of bulk layered materials. At finite temperatures, atomic vibrations (phonons) strongly impact the thermodynamics, thermal and electrical transport, and phase-switching properties of functional materials. In particular, soft phonon modes and strongly anharmonic potentials can have spectacular consequences, including structural phase transitions (for example in ferroelectrics and phase-change memory materials), metal-insulator transitions, and extreme thermal resistance preventing heat propagation. Bulk materials with highly-anisotropic bonding may provide unique strategies to induce soft-phonon modes and lattice instabilities. Recently, increasingly detailed investigations of the lattice dynamics in layered materials have been made possible by the advent of first-principles phonon calculations and advanced characterization techniques based on neutron and X-ray scattering. However, due to the lack of studies in which composition and bonding character are systematically varied, there are still fundamental questions regarding the impacts of anisotropic bonding and anharmonicity on lattice stability and thermal transport. One of the major goals of this research program is therefore to address this gap by coherently tuning bonding anisotropy and anharmonicity across families of related compounds. Such approaches have revealed new strategies for exploiting structural anisotropy in quasi-1D and 2D bulk materials to obtain tailored functional properties. This project systematically explored the lattice dynamics, phase stability, and transport properties in bulk layered materials by using both composition and applied pressure to tune the degree of bonding anisotropy and anharmonicity. To accomplish this work, we combined i) single-crystal growth of key material systems with tunable anisotropy, ii) in-situ high-temperature/high-pressure characterization of structure and phonons to probe bonding anisotropy and anharmonicity, including state-of-the-art inelastic X-ray scattering (IXS) and inelastic neutron scattering (INS), and iii) first-principles simulations leveraging large-scale computing to identify the fundamental origins of the observed effects, by relating atomic structure and dynamics to electronic orbital interactions. Finally, we modeled and verified the impact of the phonon behavior on thermal transport to identify new strategies for a-priori design of thermal conductivity. Our integrated collaborative approach helped to systematically unravel the effects of anisotropy and bonding anharmonicity on phonon transport, thermodynamics, and thermal properties of complex anisotropic materials.

30 DIRECT ENERGY CONVERSION↗

DOE OSTI2022

Tuning anisotropic bonding via chemistry and pressure in layered pnictides and chalcogenides. Final Report

36 MATERIALS SCIENCE↗

DOE OSTI2024

Materials genome innovation for computational software (magics) center

Functional layered material (LM) architectures will dominate nanomaterials science in this century. We have developed theory, modeling, simulation, and software and data tools that enhance understanding and AI guide synthesis, enable characterization of complex structures, and improve capabilities in the predictive design and growth of LMs. Research at the Center has focused on: Computational synthesis and characterization: AI guided synthesis and experimental synthesis of stacked LMs with tailored properties via optimized chemical vapor deposition (CVD) growth and liquid-phase exfoliation; study defects, edges, grain boundaries, wrinkling of atomic layers and their effects on chemical, mechanical, electrical, and optical properties. Far-from-equilibrium processes: Joint experimental and simulation based probe of electronic processes with NAQMD and ultrafast X-ray free-electron laser (XFEL) and ultrafast electron diffraction (UED) facilities at Stanford. Experimentally validate NAQMD by ultrafast electron diffraction and X-ray spectroscopy studies of structural and excited state dynamics, shape fluctuations, and phonon dynamics. Scalable software: Simulation engines for desktop-to-exascale platforms using low-overhead, linear-scaling QMD algorithms; divide-conquer-recombine NAQMD with electronic excitations; extended-Lagrangian reactive molecular dynamics (RMD), machine learning (ML) based neural-network quantum molecular dynamics (NNQMD), and super-state accelerated molecular dynamics (AMD) and kinetic Monte Carlo codes; thermal and electrical transport software; and design 3D architectures of LMs with desired functionality using scalable software. Distribution of software and data, and training: Software and simulation-experimental data generated within the Center are distributed to the materials science community via Berkeley Materials Project (MP) framework. We have also organized three workshops for software distribution and training at USC (Nov. 2017, Mar. 2018) and Gaithersburg, MD (Nov. 2018) to train researchers, with the last one in focused on underrepresented groups, in collaboration with Howard University which is one of the largest HBCUs. The Center supported a total of 46 personnel and 6 undergraduate students. These include 14 faculty, 11 postdoctoral research associates, 20 graduate research assistants, and mentored 6 undergraduate students. This resulted in the publications of 63 research papers that include 46 publications on Reactive and Quantum Dynamics Simulations, 13 publications on Machine Learning for Quantum Materials, and 4 publications on Quantum Computing.

2D Materials↗