High throughput experimentation tools, machine learning (ML) methods, and open material databases are radically changing the way new materials are discovered. From the experimentally driven approach in the past, we are moving quickly towards the artificial intelligence (AI) driven approach, realizing the 'inverse design' capabilities that allow the discovery of new materials given the desired properties. This review aims to discuss different principles of AI-driven generative models that are applicable for materials discovery, including different materials representations available for this purpose. We will also highlight specific applications of generative models in designing new catalysts, semiconductors, polymers, or crystals while addressing challenges such as data scarcity, computational cost, interpretability, synthesizability, and dataset biases. Emerging approaches to overcome limitations and integrate AI with experimental workflows will be discussed, including multimodal models, physics informed architectures, and closed-loop discovery systems. This review aims to provide insights for researchers aiming to harness AI's transformative potential in accelerating materials dis
The development of radiation-tolerant materials capable of maintaining structural, electrical, and thermal stability in extreme, radiation-rich environments remains a critical challenge in materials science. In this work, the effects of 60 MeV 35Cl ion irradiation on highly oriented pyrolytic graphite (HOPG) and multilayer reduced graphene oxide (ML-rGO) were investigated. The samples were exposed to fluences of 5.11 x 10^9 and 1.3 x 10^10 ions/cm^2 and characterized by X-ray diffraction (XRD), Raman spectroscopy, scanning electron microscopy (SEM), atomic force microscopy (AFM), and electrical transport measurements. The results show that the irradiation response is strongly influenced by the initial structural organization of the material. In HOPG, ion exposure leads to a progressive loss of crystalline order, evidenced by XRD peak broadening and an increase in the Raman ID/IG ratio, accompanied by a reduction in electrical transport performance. In contrast, ML-rGO exhibits distinct behavior at higher fluences, suggesting partial structural reorganization. The appearance of more defined graphitic features in XRD and Raman analyses, along with changes in surface morphology and el
Topological materials provide a platform that utilizes the geometric characteristics of structured materials to control the flow of waves, enabling unidirectional and protected transmission that is immune to defects or impurities. The topologically designed photonic materials can carry quantum states and electromagnetic energy, benefiting nanolasers or quantum photonic systems. This article reviews recent advances in the topological applications of photonic materials for radiative heat transfer, especially in the near field. When the separation distance between media is considerably smaller than the thermal wavelength, the heat transfer exhibits super-Planckian behavior that surpasses Planck's blackbody predictions. Near-field thermal radiation in subwavelength systems supporting surface modes has various applications, including nanoscale thermal management and energy conversion. Photonic materials and structures that support topological surface states show immense potential for enhancing or suppressing near-field thermal radiation. We present various topological effects, such as periodic and quasi-periodic nanoparticle arrays, Dirac and Weyl semimetal-based materials, structures w
Over the past two decades, 2D materials have rapidly evolved into a diverse and expanding family of material platforms. Many members of this materials class have demonstrated their potential to deliver transformative impact on fundamental research and technological applications across different fields. In this roadmap, we provide an overview of the key aspects of 2D material research and development, spanning synthesis, properties and commercial applications. We specifically present roadmaps for high impact 2D materials, including graphene and its derivatives, transition metal dichalcogenides, MXenes as well as their heterostructures and moiré systems. The discussions are organized into thematic sections covering emerging research areas (e.g., twisted electronics, moiré nano-optoelectronics, polaritronics, quantum photonics, and neuromorphic computing), breakthrough applications in key technologies (e.g., 2D transistors, energy storage, electrocatalysis, filtration and separation, thermal management, flexible electronics, sensing, electromagnetic interference shielding, and composites) and other important topics (computational discovery of novel materials, commercialization and sta
In the context of quantum thermodynamics, quantum batteries have emerged as promising devices for energy storage and manipulation. Over the past decade, substantial progress has been made in understanding the fundamental properties of quantum batteries, with several experimental implementations showing great promise. This Perspective provides an overview of the solid-state materials platforms that could lead to fully operational quantum batteries. After briefly introducing the basic features of quantum batteries, we discuss organic microcavities, where superextensive charging has already been demonstrated experimentally. We then explore other materials, including inorganic nanostructures (such as quantum wells and dots), perovskite systems, and (normal and high-temperature) superconductors. Key achievements in these areas, relevant to the experimental realization of quantum batteries, are highlighted. We also address challenges and future research directions. Despite their enormous potential for energy storage devices, research into advanced materials for quantum batteries is still in its infancy. This paper aims to stimulate interdisciplinarity and convergence among different mate
We present a framework for generating universal semantic embeddings of chemical elements to advance materials inference and discovery. This framework leverages ElementBERT, a domain-specific BERT-based natural language processing model trained on 1.29 million abstracts of alloy-related scientific papers, to capture latent knowledge and contextual relationships specific to alloys. These semantic embeddings serve as robust elemental descriptors, consistently outperforming traditional empirical descriptors with significant improvements across multiple downstream tasks. These include predicting mechanical and transformation properties, classifying phase structures, and optimizing materials properties via Bayesian optimization. Applications to titanium alloys, high-entropy alloys, and shape memory alloys demonstrate up to 23% gains in prediction accuracy. Our results show that ElementBERT surpasses general-purpose BERT variants by encoding specialized alloy knowledge. By bridging contextual insights from scientific literature with quantitative inference, our framework accelerates the discovery and optimization of advanced materials, with potential applications extending beyond alloys to
Upon mechanical loading, granular materials yield and undergo plastic deformation. The nature of plastic deformation is essential for the development of the macroscopic constitutive models and the understanding of shear band formation. However, we still do not fully understand the microscopic nature of plastic deformation in disordered granular materials. Here we used synchrotron X-ray tomography technique to track the structural evolutions of three-dimensional granular materials under shear. We establish that highly distorted coplanar tetrahedra are the structural defects responsible for microscopic plasticity in disordered granular packings. The elementary plastic events occur through flip events which correspond to a neighbor switching process among these coplanar tetrahedra (or equivalently as the rotation motion of 4-ring disclinations). These events are discrete in space and possess specific orientations with the principal stress direction.
Two-dimensional (2D) magnetism in atomically thin van der Waals (vdW) monolayers and heterostructures has attracted significant attention due to its promising potential for next-generation spintronic and quantum technologies. A key factor in stabilizing long-range magnetic order in these systems is magnetic anisotropy, which plays a crucial role in overcoming the limitations imposed by the Mermin-Wagner theorem. This review provides a comprehensive theoretical and experimental overview of the importance of magnetic anisotropy in enabling intrinsic 2D magnetism and shaping the electronic, magnetic, and topological properties of 2D vdW materials. We begin by summarizing the fundamental mechanisms that determine magnetic anisotropy, emphasizing the contributions from strong ligand spin-orbit coupling of ligand atoms and unquenched orbital magnetic moments. We then examine a range of material engineering approaches, including alloying, doping, electrostatic gating, strain, and pressure, that have been employed to effectively tune magnetic anisotropy in these materials. Finally, we discuss open challenges and promising future directions in this rapidly advancing field. By presenting a b
This study is dedicated to assessing the capabilities of large language models (LLMs) such as GPT-3.5-Turbo, GPT-4, and GPT-4-Turbo in extracting structured information from scientific documents in materials science. To this end, we primarily focus on two critical tasks of information extraction: (i) a named entity recognition (NER) of studied materials and physical properties and (ii) a relation extraction (RE) between these entities. Due to the evident lack of datasets within Materials Informatics (MI), we evaluated using SuperMat, based on superconductor research, and MeasEval, a generic measurement evaluation corpus. The performance of LLMs in executing these tasks is benchmarked against traditional models based on the BERT architecture and rule-based approaches (baseline). We introduce a novel methodology for the comparative analysis of intricate material expressions, emphasising the standardisation of chemical formulas to tackle the complexities inherent in materials science information assessment. For NER, LLMs fail to outperform the baseline with zero-shot prompting and exhibit only limited improvement with few-shot prompting. However, a GPT-3.5-Turbo fine-tuned with the ap
High-throughput data generation methods and machine learning (ML) algorithms have given rise to a new era of computational materials science by learning relationships among composition, structure, and properties and by exploiting such relations for design. However, to build these connections, materials data must be translated into a numerical form, called a representation, that can be processed by a machine learning model. Datasets in materials science vary in format (ranging from images to spectra), size, and fidelity. Predictive models vary in scope and property of interests. Here, we review context-dependent strategies for constructing representations that enable the use of materials as inputs or outputs of machine learning models. Furthermore, we discuss how modern ML techniques can learn representations from data and transfer chemical and physical information between tasks. Finally, we outline high-impact questions that have not been fully resolved and thus, require further investigation.
Methylammonium lead tribromide perovskite (CH3NH3PbBr3, or MAPbBr3) as a photovoltaic material has attracted a great deal of recent interest. Factors that are important in their application in optoelectronic devices include their fractional contribution of the composition of the materials as well as their microscopic arrangement that is responsible for the formation of well-defined macroscopic structures. CH3NH3PbBr3 assumes different polymorphs (orthorhombic, tetragonal and cubic) depending on the evolution temperature of the bulk material. Density functional theory calculations have been performed on polymorphs of CH3NH3PbBr3 to demonstrate that the H atoms on C of the methyl group in MA entrapped within a MAPbBr3 perovskite cage are not electronically innocent, as is often contended. We show here that these H atoms are involved in attractive interactions with the surrounding bromides of corner-sharing octahedra of the CH3NH3PbBr3 cage to form Br...H(-C) hydrogen bonding interactions. This is analogous to the way the H atoms on N of the ammonium group in MA form Br...H(-N) hydrogen bonding interactions to stabilize the structure of CH3NH3PbBr3. Both these hydrogen bonding interac
Berry curvature physics and quantum geometric effects have been instrumental in advancing topological condensed matter physics in recent decades. Although Landau level-based flat bands and conventional 3D solids have been pivotal in exploring rich topological phenomena, they are constrained by their limited ability to undergo dynamic tuning. In stark contrast, moiré systems have risen as a versatile platform for engineering bands and manipulating the distribution of Berry curvature in momentum space. These moiré systems not only harbor tunable topological bands, modifiable through a plethora of parameters, but also provide unprecedented access to large length scales and low energy scales. Furthermore, they offer unique opportunities stemming from the symmetry-breaking mechanisms and electron correlations associated with the underlying flat bands that are beyond the reach of conventional crystalline solids. A diverse array of tools, encompassing quantum electron transport in both linear and non-linear response regimes and optical excitation techniques, provide direct avenues for investigating Berry physics. This review navigates the evolving landscape of tunable moiré materials, hig
This review presents recent breakthroughs in the realm of nonlinear Hall effects, emphasizing central theoretical foundations and recent experimental progress. We elucidate the quantum origin of the second-order Hall response, focusing on the Berry curvature dipole, which may arise in inversion symmetry broken systems. The theoretical framework also reveals the impact of disorder scattering effects on the nonlinear response. We further discuss the possibility of obtaining nonlinear Hall responses beyond the second order. We examine symmetry-based indicators essential for the manifestation of nonlinear Hall effects in time-reversal symmetric crystals, setting the stage for a detailed exploration of theoretical models and candidate materials predicted to exhibit sizable and tunable Berry curvature dipole. We summarize groundbreaking experimental reports on measuring both intrinsic and extrinsic nonlinear Hall effects across diverse material classes. Finally, we highlight some of the other intriguing nonlinear effects, including nonlinear planar Hall, nonlinear anomalous Hall, and nonlinear spin and valley Hall effects. We conclude with an outlook on pivotal open questions and challen
Material and product life cycles are based on complex value chains of technology-specific elements. Resource strategy aspects of essential and strategic raw materials have a direct impact on applications of new functionalized materials or the development of novel products. Thus, an urgent challenge of modern materials science is to obtain information about the supply risk and environmental aspects of resource utilization, especially at an early stage of basic research. Combining the fields of materials science, industrial engineering and resource strategy enables a multidisciplinary research approach to identify specific risks within the value chain, aggregated as the so-called resource criticality. Here, we demonstrate a step-by-step criticality assessment in the sector of basic materials research for multifunctional hexagonal manganite YMnO3, which can be a candidate for future electronic systems. Raw material restrictions can be quantitatively identified, even at such an early stage of materials research, from eleven long-term indicators including our new developed Sector Competition Index. This approach for resource strategy for modern material science integrates two objective
Quantum materials hosting Weyl fermions have opened a new era of research in condensed matter physics. First proposed in 1929 in particle physics, Weyl fermions have yet to be observed as elementary particles. In 2015, Weyl fermions were detected as collective electronic excitations in the strong spin-orbit coupled material tantalum arsenide, TaAs. This discovery was followed by a flurry of experimental and theoretical explorations of Weyl phenomena in materials. Weyl materials naturally lend themselves to the exploration of the topological index associated with Weyl fermions and their divergent Berry curvature field, as well as the topological bulk-boundary correspondence giving rise to protected conducting surface states. Here, we review the broader class of Weyl topological phenomena in materials, starting with the observation of emergent Weyl fermions in the bulk and of Fermi arc states on the surface of the TaAs family of crystals by photoemission spectroscopy. We then discuss some of the exotic optical and magnetic responses observed in these materials, as well as the progress in developing some of the related chiral materials. We discuss the conceptual development of high-fo
The Orbital Hall effect, which originates from materials with weak spin-orbit coupling, has attracted considerable interest for spin-orbitronic applications. Here, we demonstrate the inverse effect of the orbital Hall effect and observe orbitronic terahertz emission in the Ti and Mn materials. Through spin-orbit transition in the ferromagnetic layer, the generated orbital current can be converted to charge current in the Ti and Mn layers via the inverse orbital Hall effect. Furthermore, the inserted W layer provides an additional conversion of the orbital-charge current in the Ti and Mn layers, significantly enhancing the orbitronic terahertz emission. Moreover, the orbitronic terahertz emission can be manipulated by cooperating with the inverse orbital Hall effect and the inverse spin Hall effect in the different sample configurations. Our results not only discover the physical mechanism of condensed matter physics but also pave the way for designing promising spin-orbitronic devices and terahertz emitters.
Advances in scaling down heterostructures and having an improved interface quality together with atomically-thin two-dimensional materials suggest a novel approach to systematically design materials. A given material can be transformed through proximity effects whereby it acquires properties of its neighbors, for example, becoming superconducting, magnetic, topologically nontrivial, or with an enhanced spin-orbit coupling. Such proximity effects not only complement the conventional methods of designing materials by doping or functionalization, but can also overcome their various limitations. In proximitized materials it is possible to realize properties that are not present in any constituent region of the considered heterostructure. While the focus is on magnetic and spin-orbit proximity effects with their applications in spintronics, the outlined principles provide also a broader framework for employing other proximity effects to tailor materials and realize novel phenomena.
This paper introduces a new ontology for Materials Science Laboratory Equipment, termed MSLE. A fundamental issue with materials science laboratory (hereafter lab) equipment in the real world is that scientists work with various types of equipment with multiple specifications. For example, there are many electron microscopes with different parameters in chemical and physical labs. A critical development to unify the description is to build an equipment domain ontology as basic semantic knowledge and to guide the user to work with the equipment appropriately. Here, we propose to develop a consistent ontology for equipment, the MSLE ontology. In the MSLE, two main existing ontologies, the Semantic Sensor Network (SSN) and the Material Vocabulary (MatVoc), have been integrated into the MSLE core to build a coherent ontology. Since various acronyms and terms have been used for equipment, this paper proposes an approach to use a Simple Knowledge Organization System (SKOS) to represent the hierarchical structure of equipment terms. Equipment terms were collected in various languages and abbreviations and coded into the MSLE using the SKOS model. The ontology development was conducted in
Electron-electron ($e$-$e$) and electron-phonon ($e$-ph) interactions are challenging to describe in correlated materials, where their joint effects govern unconventional transport, phase transitions, and superconductivity. Here we combine first-principles $e$-ph calculations with dynamical mean field theory (DMFT) as a step toward a unified description of $e$-$e$ and $e$-ph interactions in correlated materials. We compute the $e$-ph self-energy using the DMFT electron Green's function, and combine it with the $e$-$e$ self-energy from DMFT to obtain a Green's function including both interactions. This approach captures the renormalization of quasiparticle dispersion and spectral weight on equal footing. Using our method, we study the $e$-ph and $e$-$e$ contributions to the resistivity and spectral functions in the correlated metal Sr$_2$RuO$_4$. In this material, our results show that $e$-$e$ interactions dominate transport and spectral broadening in the temperature range we study (50$-$310~K), while $e$-ph interactions are relatively weak and account for only $\sim$10\% of the experimental resistivity. We also compute effective scattering rates, and find that the $e$-$e$ interacti
Hexagonal oxide perovskites, in contrast to the more familiar perovskites, allow for face-sharing of metal-oxygen octahedra or trigonal prisms within their structural frameworks. This results in dimers, trimers, tetramers, or longer fragments of chains of face-sharing octahedra in the crystal structures, and consequently in much shorter metal-metal distances and lower metal-oxygen-metal bond angles than are seen in the more familiar perovskites. The presence of the face-sharing octahedra can have a dramatic impact on magnetic properties of these compounds, and dimer-based materials, in particular, have been the subjects of many quantum-materials-directed studies in materials physics. Hexagonal oxide perovskites are of contemporary interest due to their potential for geometrical frustration of the ordering of magnetic moments or orbital occupancies at low temperatures, which is especially relevant to their significance as quantum materials. As such, several hexagonal oxide perovskites have been identified as potential candidates for hosting the quantum spin liquid state at low temperatures. In our view, hexagonal oxide perovskites are fertile ground for finding new quantum materials