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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Neutrons and Complementary Techniques for Quantum Materials

The virtual workshop “Neutrons and Complementary Techniques for Quantum Materials” was held September 6-8, 2022. As the investigation of quantum materials progresses, researchers can no longer deal with the bulk properties and surface states separately. Many open questions require the combination of complementary methods sensitive to different degrees of freedom to provide a more comprehensive view. This workshop intends to create a bridge for the science community focusing on different techniques to educate each other so we will gain a better understanding of the strength, weakness/limits, the most recent new developments, and future directions for each technique. Through this workshop we intended to raise the awareness of developments in techniques complimentary to neutron scattering, thereby maximizing the impact of our work and strengthening collaborations across experimental techniques in the research of quantum materials.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Advances in complex oxide quantum materials through new approaches to molecular beam epitaxy

Abstract Molecular beam epitaxy (MBE), a workhorse of the semiconductor industry, has progressed rapidly in the last few decades in the development of novel materials. Recent developments in condensed matter and materials physics have seen the rise of many novel quantum materials that require ultra-clean and high-quality samples for fundamental studies and applications. Novel oxide-based quantum materials synthesized using MBE have advanced the development of the field and materials. In this review, we discuss the recent progress in new MBE techniques that have enabled synthesis of complex oxides that exhibit ‘quantum’ phenomena, including superconductivity and topological electronic states. We show how these techniques have produced breakthroughs in the synthesis of 4d and 5d oxide films and heterostructures that are of particular interest as quantum materials. These new techniques in MBE offer a bright future for the synthesis of ultra-high quality oxide quantum materials.

Physics↗
DOE OSTI2020

2019 Quantum Materials Young Investigators Workshop Report

The fourth edition of the workshop “Quantum Materials Young Investigators” was held June 6-7, 2019 at the Oak Ridge National Laboratory (ORNL). This workshop followed up on previous meetings that took place at ORNL starting in 2016. This important series of annual workshops, organized by Adam Aczel and Stuart Calder, ensures continuous engagement with the early career principal investigators (PIs) of the quantum materials neutron scattering community. Through a series of short scientific talks presented by the external PIs, members of the Neutron Scattering Division (NSD) learn about their scientific interests and needs. Presentations from ORNL staff members also help to inform the external PIs about the current state of ORNL’s quantum materials neutron scattering program. Topics covered include the current instrument suites, sample environment, data reduction, visualization, and analysis, and future neutron scattering and complementary capabilities. Feedback is solicited from the external PIs in all these key areas and communicated to NSD management in the form of a workshop report. This workshop series also helps to foster collaborations between NSD scientists and the research groups of the external PIs and plays an important role in attracting new neutron scattering users.

43 PARTICLE ACCELERATORS↗
DOE OSTI2023

2022 Quantum Materials Young Investigators Workshop Report

The fifth edition of the workshop “Quantum Materials Young Investigators” was held August 18-19, 2022 at the Oak Ridge National Laboratory (ORNL). This workshop followed up on previous meetings that took place at ORNL starting in 2016. This important series of annual workshops, organized by Adam Aczel and Stuart Calder, ensures continuous engagement with the early career principal investigators (PIs) of the quantum materials neutron scattering community. Through a series of short scientific talks presented by the external PIs, members of the Neutron Scattering Division (NSD) learn about their scientific interests and needs. Presentations from ORNL staff members also help to inform the external PIs about the current state of ORNL’s quantum materials neutron scattering program. Topics covered include neutron scattering instruments, sample environment, neutron polarization, data reduction, visualization, and analysis, and future neutron scattering and complementary capabilities. Feedback is solicited from the external PIs in some or all of these key areas and communicated to NSD management in the form of a workshop report. This workshop series also helps to foster collaborations between NSD scientists and the research groups of the external PIs and plays an important role in attracting new neutron scattering users.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Harnessing biological applications of quantum materials: opportunities and precautions

Since the discovery of graphene, research on two-dimensional (2D) quantum materials has generated a plethora of novel materials with the potential to significantly change our lives. Owing to their unique quantum, electronic, and excitonic properties, biosensing and bio-imaging are two specific areas where these quantum materials have started to make a large impact. This article provides a holistic overview into the properties, synthesis methods, biological applications, and toxicology studies of commonly studied quantum materials. Recent research into the biological applications of graphene and transition metal dichalcogenides is highlighted and their unique electronic properties are explored. Though tremendous research is generated in discovering new 2D materials, toxicology studies in the area are lacking. Historically, toxicology studies have lagged significantly behind new material discovery often with dire consequences. The product development cycle of polymeric materials is a testament to the negative consequences of having a reactionary approach to toxicology. With 2D materials set to become a widespread part of everyday life in the near future, we comment on the need for a proactive approach to examining and understanding their toxicology.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Exploring Quantum Materials with Resonant Inelastic X-Ray Scattering

Understanding quantum materials—solids in which interactions among constituent electrons yield a great variety of novel emergent quantum phenomena—is a forefront challenge in modern condensed matter physics. This goal has driven the invention and refinement of several experimental methods, which can spectroscopically determine the elementary excitations and correlation functions that determine material properties. Here we focus on the future experimental and theoretical trends of resonant inelastic x-ray scattering (RIXS), which is a remarkably versatile and rapidly growing technique for probing different charge, lattice, spin, and orbital excitations in quantum materials. We provide a forward-looking introduction to RIXS and outline how this technique is poised to deepen our insight into the nature of quantum materials and of their emergent electronic phenomena. Published by the American Physical Society 2024

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Multidimensional terahertz probes of quantum materials

Abstract Multidimensional spectroscopy has a long history originating from nuclear magnetic resonance, and has now found widespread application at infrared and optical frequencies as well. However, the energy scales of traditional multidimensional probes have been ill-suited for studying quantum materials. Recent technological advancements have now enabled extension of these multidimensional techniques to the terahertz frequency range, in which collective excitations of quantum materials are typically found. This Perspective introduces the technique of two-dimensional terahertz spectroscopy (2DTS) and the unique physics of quantum materials revealed by 2DTS spectra, accompanied by a selection of the rapidly expanding experimental and theoretical literature. While 2DTS has so far been primarily applied to quantum materials at equilibrium, we provide an outlook for its application towards understanding their dynamical non-equilibrium states and beyond.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Patternable Mesoporous Thin Film Quantum Materials via Block Copolymer Self-Assembly: An Emergent Technology?

Recent developments in quantum materials hold promise for revolutionizing energy and information technologies. The use of soft matter self-assembly, for example, by employing block copolymers (BCPs) as structure directing or templating agents, offers facile pathways toward quantum metamaterials with highly tunable mesostructures via scalable solution processing. Here, we report the preparation of patternable mesoporous niobium carbonitride-type thin film superconductors through spin-coating of a hybrid solution containing an amphiphilic BCP swollen by niobia sol precursors and subsequent thermal processing in combination with photolithography. Spin-coated as-made BCP-niobia hybrid thin films on silicon substrates after optional photolithographic definition are heated in air to produce a porous oxide, and subsequently converted in a multistep process to carbonitrides via treatment with high temperatures in reactive gases including ammonia. Grazing incidence small-angle X-ray scattering suggests the presence of ordered mesostructures in as-made BCP-niobia films without further annealing, consistent with a distorted alternating gyroid morphology that is retained upon thermal treatments. Wide-angle X-ray scattering confirms the synthesis of phase-pure niobium carbonitride nanocrystals with rock-salt lattices within the mesoscale networks. Electrical transport measurements of unpatterned thin films show initial exponential rise in resistivity characteristic of thermal activation in granular systems down to 12.8 K, at which point resistivity drops to zero into a superconducting state. Magnetoresistance measurements determine the superconducting upper critical field to be over 16 T, demonstrating material quality on par with niobium carbonitrides obtained from traditional solid-state synthesis methods. Here. we discuss how such cost-effective and scalable solution-based quantum materials fabrication approaches may be integrated into existing microelectronics processing, promising the emergence of a technology with tremendous academic and industrial potential by combining the capabilities of soft matter self-assembly with quantum materials.

36 MATERIALS SCIENCE↗
DOE OSTI2024

ComDMFT v.2.0: Fully self-consistent ab initio GW+EDMFT for the electronic structure of correlated quantum materials

ComDMFT is a parallel computational package designed to study the electronic structure of correlated quantum materials from first principles. Our approach is based on the combination of first-principles methods and dynamical mean field theories. In version 2.0, we implemented fully-diagrammatic GW+EDMFT from first-principles self-consistently. In this approach, correlated electrons are treated within full GW+EDMFT and the rest are treated within full-GW, seamlessly. Further, this implementation enables the electronic structure calculation of quantum materials with weak, intermediate, and strong electron correlation without prior knowledge of the degree of electron correlation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Modulating Oxide‐Based Quantum Materials by Ion Implantation

Ion implantation has emerged as a powerful tool for manipulating and investigating oxide quantum materials, where strong electron correlations give rise to exotic phases and functionalities. This Review examines how controlled ion bombardment enables targeted modulation of structural, electronic, and magnetic properties in complex oxides. Recent advances in ion beam techniques is analyzed that provide unprecedented control over defect profiles, from point defects to extended damage cascades. In application, ion irradiation has demonstrated the ability to tune quantum phenomena including metal‐insulator transitions, magnetism, and superconductivity through selective doping, defect creation, and lattice strain. The ability to write quantum states with nanoscale precision using focused ion beams is opening new paths for quantum device fabrication. Challenges in understanding radiation damage mechanisms in strongly correlated systems is discussed, and identify opportunities for designing quantum functionality through defect‐engineering approaches. The technique's demonstrated capability to write quantum states with nanoscale precision, combined with its compatibility with existing semiconductor processing infrastructure, suggests a clear pathway for translating fundamental discoveries in quantum materials into practical technological applications.

defect engineering↗
DOE OSTI2024

Chemically tuned intermediate band states in atomically thin Cu x GeSe/SnS quantum material for photovoltaic applications

A new generation of quantum material derived from intercalating zerovalent atoms such as Cu into the intrinsic van der Waals gap at the interface of atomically thin two-dimensional GeSe/SnS heterostructure is designed, and their optoelectronic features are explored for next-generation photovoltaic applications. Advanced ab initio modeling reveals that many-body effects induce intermediate band (IB) states, with subband gaps (~0.78 and 1.26 electron volts) ideal for next-generation solar devices, which promise efficiency greater than the Shockley-Queisser limit of ~32%. The charge carriers across the heterojunction are both energetically and spontaneously spatially confined, reducing nonradiative recombination and boosting quantum efficiency. Using this IB material in a solar cell prototype enhances absorption and carrier generation in the near-infrared to visible light range. Tuning the active layer’s thickness increases optical activity at wavelengths greater than 600 nm, achieving ~190% external quantum efficiency over a broad solar wavelength range, underscoring its potential in advanced photovoltaic technology.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Embracing disorder in quantum materials design

Many of the most exciting materials discoveries in fundamental condensed matter physics are made in systems hosting some degree of intrinsic disorder. While disorder has historically been regarded as something to be avoided in materials design, it is often of central importance to correlated and quantum materials. This is largely driven by the conceptual and theoretical ease to handle, predict, and understand highly uniform systems that exhibit complex interactions, symmetries, and band structures. In this Perspective, we highlight how flipping this paradigm has enabled exciting possibilities in the emerging field of high entropy materials, focusing primarily on high entropy oxide and chalcogenide quantum materials. These materials host high levels of cation or anion compositional disorder while maintaining unexpectedly uniform single crystal lattices. The diversity of atomic scale interactions of spin, charge, orbital, and lattice degrees of freedom are found to emerge into coherent properties on much larger length scales. Thus, altering the variance and magnitudes of the atomic scale properties through elemental selection can open new routes to tune global correlated phases, such as magnetism, metal–insulator transitions, ferroelectricity, and even emergent topological responses. The strategy of embracing disorder in this way provides a much broader pallet from which functional states can be designed for next-generation microelectronic and quantum information systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Embracing Disorder in Quantum Materials Design

Many of the most exciting materials discoveries in fundamental condensed matter physics are made in systems hosting some degree of intrinsic disorder. While disorder has historically been regarded as something to be avoided in materials design, it is often of central importance to correlated and quantum materials. This is largely driven by the conceptual and theoretical ease to handle, predict, and understand highly uniform systems that exhibit complex interactions, symmetries, and band structures. In this Perspective, we highlight how flipping this paradigm has enabled exciting possibilities in the emerging field of high entropy materials, focusing primarily on high entropy oxide and chalcogenide quantum materials. These materials host high levels of cation or anion compositional disorder while maintaining unexpectedly uniform single crystal lattices. The diversity of atomic scale interactions of spin, charge, orbital, and lattice degrees of freedom are found to emerge into coherent properties on much larger length scales. Thus, altering the variance and magnitudes of the atomic scale properties through elemental selection can open new routes to tune global correlated phases, such as magnetism, metal–insulator transitions, ferroelectricity, and even emergent topological responses. The strategy of embracing disorder in this way provides a much broader pallet from which functional states can be designed for next-generation microelectronic and quantum information systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Structural constraint integration in a generative model for the discovery of quantum materials

Billions of organic molecules have been computationally generated, yet functional inorganic materials remain scarce due to limited data and structural complexity. Here, in this work, we introduce Structural Constraint Integration in a GENerative model (SCIGEN), a framework that enforces geometric constraints, such as honeycomb and kagome lattices, within diffusion-based generative models to discover stable quantum materials candidates. SCIGEN enables conditional sampling from the original distribution, preserving output validity while guiding structural motifs. This approach generates ten million inorganic compounds with Archimedean and Lieb lattices, over 10% of which pass multistage stability screening. High-throughput density functional theory calculations on 26,000 candidates shows over 95% convergence and 53% structural stability. A graph neural network classifier detects magnetic ordering in 41% of relaxed structures. Furthermore, we synthesize and characterize two predicted materials, TiPd 0.22 Bi 0.88 and Ti 0.5 Pd 1.5 Sb, which display paramagnetic and diamagnetic behaviour, respectively. Our results indicate that SCIGEN provides a scalable path for generating quantum materials guided by lattice geometry.

36 MATERIALS SCIENCE↗
DOE OSTI2023

The emerging field of block copolymer self-assembly-directed quantum materials

The area of functional materials derived from block copolymers (BCPs) as structure-directing agents for various inorganic materials has seen substantial growth as a result of the immense scientific as well as technological promise associated with such hybrid materials. Further, the convergence of BCP self-assembly with the fast-growing field of quantum materials now promises solution-based synthetic approaches to classes of materials that to date are dominated by stringent high-vacuum physical deposition techniques and bulk solid state chemical reactions. Moreover, the ensuing periodic nano- and mesostructures, a characteristic of BCP self-assembly, offer a unique platform for manipulating quantum-level properties, in turn resulting in substantial changes of macroscopic properties. This article will make a case for, review the existing work of, and provide our perspectives on this emerging field of block copolymer self-assembly directed quantum materials.

36 MATERIALS SCIENCE↗
DOE OSTI2021

A snapshot review—Fluctuations in quantum materials: from skyrmions to superconductivity

Abstract By measuring a linear response function directly, such as the dynamic susceptibility, one can understand fundamental material properties. However, a fresh perspective can be offered by studying fluctuations. This can be related back to the dynamic susceptibility through the fluctuation–dissipation theorem, which relates the fluctuations in a system to its response, an alternate route to access the physics of a material. Here, we describe a new X-ray tool for material characterization that will offer an opportunity to uncover new physics in quantum materials using this theorem. We provide details of the method and discuss the requisite analysis techniques in order to capitalize on the potential to explore an uncharted region of phase space. This is followed by recent results on a topological chiral magnet, together with a discussion of current work in progress. We provide a perspective on future measurements planned for work in unconventional superconductivity. Graphical abstract We describe a new X-ray tool for material characterization that will offer an opportunity to uncover new physics in quantum materials using coherent, short-pulsed X-rays. We provide details of the method and discuss the requisite analysis techniques in order to capitalize on the potential to explore an uncharted region of phase space. This is followed by recent results on a topological chiral magnet, together with a discussion of current work in progress. We provide a perspective on future measurements planned for work in unconventional superconductivity.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Advances in Rare-Earth Tritelluride Quantum Materials: Structure, Properties, and Synthesis

A distinct class of 2D layered quantum materials with the chemical formula of RTe 3 (R = lanthanide) has gained significant attention owing to the occurrence of collective quantum states, superconductivity, charge density waves (CDW), spin density waves, and other advanced quantum properties. To study the Fermi surface nesting driven CDW formation, the layered RTe 3 family stages an excellent low dimensional genre system. In addition to the primary energy gap feature observed at higher energy, optical spectroscopy study on some RTe 3 evidence a second CDW energy gap structure indicating the occurrence of multiple CDW ordering even with light and intermediate RTe 3 compounds. Here, a comprehensive review of the fundamentals of RTe 3 layered tritelluride materials is presented with a special focus on the recent advances made in electronic structure, CDW transition, superconductivity, magnetic properties of these unique quantum materials. A detailed description of successful synthesis routes including the flux method, self-flux method, and CVT along with potential applications is summarized.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Reflections on one million compounds in the open quantum materials database (OQMD)

Abstract Density functional theory (DFT) has been widely applied in modern materials discovery and many materials databases, including the open quantum materials database (OQMD), contain large collections of calculated DFT properties of experimentally known crystal structures and hypothetical predicted compounds. Since the beginning of the OQMD in late 2010, over one million compounds have now been calculated and stored in the database, which is constantly used by worldwide researchers in advancing materials studies. The growth of the OQMD depends on project-based high-throughput DFT calculations, including structure-based projects, property-based projects, and most recently, machine-learning-based projects. Another major goal of the OQMD is to ensure the openness of its materials data to the public and the OQMD developers are constantly working with other materials databases to reach a universal querying protocol in support of the FAIR data principles.

08 HYDROGEN↗