Materials Literature
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How a polaron loses its quasiparticle coherence with increasing temperature is a long-standing open problem. Holstein addressed it in 1959 only in the extreme antiadiabatic, strong-coupling limit, while more recent numerically exact approaches are largely restricted to one dimension. Here we solve this problem on squa…
We investigate degradation pathways and surface protection strategies for epitaxial 2H-MoTe2 films grown by molecular beam epitaxy on GaAs(111)B substrates. Using X-ray photoelectron spectroscopy, scanning tunneling microscopy, atomic force microscopy (AFM), Kelvin probe microscopy (KPM), Raman spectroscopy, and densi…
Predicting charge transport in strongly anharmonic materials, particularly ultralow thermal conductors, remains a major challenge for first-principles methods. In such systems, perturbative treatments of electron-phonon interactions and the harmonic phonon picture often break down, necessitating non-perturbative appro…
Using substitutional Mn in graphene/Cu(111) as a model point defect, we combine scanning tunneling microscopy (STM) and angle-resolved photoemission spectroscopy (ARPES) to test the predicted fingerprints of resonant scattering. As the Mn concentration increases to 0.44%, the Dirac point stretching reaches 0.52 eV, wh…
Antiferromagnets hold appealing potential in next-generation spintronic devices with higher frequency and scalability, thanks to their alternating spin orientations that cancel out net magnetization. However, the lack of a nonzero magnetization makes the detection of the magnetic configuration of antiferromagnet diffi…
We are witnessing an explosion of agentic systems for computational chemistry simulations: from half a dozen in 2024 to a dozen in 2025, and the current number approaches fifty, surveyed in this Perspective as of 8 August 2026. The capabilities of these agentic systems are shifting from assisting in performing a selec…
Optically pumped room temperature masers are a promising platform for driven dissipative spin photon physics beyond steady state emission. Here we observe a sequence of dynamical thresholds in a room temperature nitrogen vacancy diamond maser as the optical pump is increased above the conventional masing threshold. Th…
No interatomic potential has offered universality across chemistry, near-first-principles accuracy and the speed of empirical potentials at once. Here we introduce DPA4C, an equivariant potential whose architecture and compressed CUDA operators are co-designed under deployment constraints to pursue accuracy and effici…
Controlling magnetic phases and accurately determining their transition temperatures are essential for the development of low-dimensional magnetic materials. Here, we demonstrate that He$^+$ ion irradiation provides a versatile route for engineering magnetic phases in layered CrSBr and establish temperature-dependent…
Electron-doped strontium titanate has emerged as a prototypical quantum ferroelectric metal. It provides a fertile ground to explore how ferroelectric instability intertwined with itinerant electrons creates quantum phenomena, including unconventional superconductivity. Despite extensive studies, the microscopic origi…
Machine-learned exchange--correlation (XC) functionals offer a route to improve Kohn--Sham density-functional theory without incurring the cost of explicitly correlated electronic-structure methods. Their use in production simulation codes, however, requires a well-defined mapping between the learned model and the hos…
Resolving and controlling the local dynamical properties of covalent organic frameworks (COFs) remains a central challenge, particularly when assembled from large, flexible building units. Here, we combine synchrotron X-ray pair distribution function (PDF) analyses with machine learning-accelerated molecular dynamics…
The high photon flux at synchrotron beamlines allows for the measurement of fast dynamical processes. However, beamline radiation-safety protocols prohibit human intervention during X-ray experiments, limiting the ability to perform versatile real-time sample manipulations during continuous data acquisition. Here we p…
The superconducting diode effect (SDE), characterized by nonreciprocal dissipationless supercurrent, offers a promising route toward ultralow-power superconducting electronics. Yet most realizations require an external magnetic field, and achieving a large, controllable SDE at zero field remains challenging. Here we r…
In this work, the growth mechanism of ZnO thin films by electrostatic spray deposition technique (ESD) is studied by taking into account the influence of annealing temperatures on the structural and mechanical features, and the mixing role of dilute water (H 2 O)-doped conditions in the precursor solution. ZnO is a pr…
In layered materials, spacing and stacking-order extent are usually locked. Here we show that in swollen suspensions of stiff, charged nanosheets they decouple, and that this defines a distinct regime, apart from the crystalline- and Wigner-swelling regimes such systems usually occupy. The mean spacing stays sharp and…
Nanometer-thick fluid films play a critical role in confined multiphase processes, yet the thermodynamics and stability of free gas nanofilms remain poorly understood compared with their liquid counterparts. Here, molecular dynamics (MD) simulations are employed to systematically investigate gas nanofilms confined bet…
In this work, an implantation-free ohmic contact technology based on selectively MOCVD-regrown Si-doped n$^+$ layers is demonstrated for enhancement-mode vertical $β$-Ga$_2$O$_3$ U-trench MOSFETs. The regrown n$^+$ contact structure eliminates the need for implantation-based ohmic contact formation while maintaining e…
The formation of bound bosonic pairs of fermions, followed by their Bose-Einstein (quasi) condensation (BEC), is a foundational mechanism of superconductivity. At low filling, flat-band superconductivity is well captured by this mechanism provided the flat band is separated from the occupied lower band by an energy ga…
We report high-resolution synchrotron X-ray diffraction and X-ray resonant magnetic scattering (XRMS) studies of the low-temperature crystal and magnetic structures of DyCuAs$_2$, a member of the \RE{}CuAs$_2$ family exhibiting a resistivity minimum above the antiferromagnetic transition temperature. Synchrotron diffr…