Scientific Resource Catalog
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As-built printed ferromagnets typically exhibit higher coercivity than optimized wrought materials, yet existing explanations rely on empirical fits or costly simulations. Herein, we provide a missing analytical theory that links print parameters directly to cooling rates, cellular spacing, disloca…
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…
We introduce a method, numerically exact in principle, for computing the momentum- and frequency-resolved single-particle Green's function of a polaron at finite temperature. The method, which we refer to as the finite-temperature Green's function cluster expansion, combines two ingredients: the ge…
$\mathrm{Co_2Mn}$-based Heusler compounds offer a versatile, composition-tunable platform for magnonics and spintronics. Among them, the half-metallic $\mathrm{Co_2MnSi}$ is of particular interest for magnonics owing to its ultralow Gilbert damping, yet its weak magneto-optical response in the visi…
Chemists design magnetic materials through structure-property relationships built on pairwise exchange couplings $J$, now extracted routinely from first principles by energy-mapping. But wherever four magnetic centers close a loop---as in cuprate CuO$_2$ planes or infinite-layer square nets---a fou…
The transconductance $g_m = dI_D/dV_G$ of a field-effect transistor (FET) is conventionally read as a proxy for carrier density. We show that it is instead a spectroscopic probe of the carrier distribution: because $g_m$ weights the spectral current $j(E)$ by the gate-voltage derivative $\partial f…
While the anomalous Hall effect was proposed as a transport fingerprint of altermagnets, it originates from the spin-orbit coupling-induced net magnetization, corresponding to a distinct magnetic phase termed spin-orbit magnetism. However, the microscopic mechanism enabling spin-orbit magnets to yi…
Computational X-ray absorption near-edge structure (XANES) is widely used to interpret local coordination environments, oxidation states, and electronic structure, but large computational campaigns are often limited by workflow complexity. We present ChemGraph-XANES, a large language model (LLM)-ba…
Fast ionic transport is commonly understood from two complementary perspectives: soft lattices that facilitate ion migration, and frustrated ionic sublattices that host multiple nearly degenerate configurations. Here, we show that the host lattice and ionic geometric frustration are fundamentally c…
Angular-momentum transport provides a pathway for controlling energy flow in solids beyond conventional charge-based mechanisms. While spin currents are known to mediate spin-caloritronic phenomena such as the spin Peltier effect (SPE), the role of orbital angular momentum in heat transport remains…
We investigate electrically controllable Chern topology in a two-dimensional compensated (d)-wave altermagnet described by a lattice-regularized Bernevig--Hughes--Zhang model. In the altermagnetic reference state, the two Kramers sectors acquire momentum-dependent spin splitting and opposite sector…
Machine-learning interatomic potentials now approach quantum-mechanical accuracy, but the most expressive equivariant architectures are costly to evaluate, and the leading ones depend on auxiliary denoising or direct-force pretraining. We introduce DPA4, an SE(3)-equivariant architecture spanning s…
In this work, we analyze the feasibility of room-temperature superconductivity in the lanthanum-scandium hydride $\textit{P6/mmm}$-LaSc$_2$H$_{24}$. We demonstrate that the electron-phonon coupling calculations performed using the $σ$-broadening of the double $δ$-function at the Fermi surface lead…
Natural materials achieve adaptive behavior through hierarchical organization and coupled mechanisms across scales. Their translation into engineering, however, remains largely heuristic. What is missing is a formal translation framework that carries biological design logic into engineered realizat…
Understanding how electronic excitations evolve across space and time is essential for revealing the microscopic processes underlying quantum and optoelectronic materials. However, existing approaches cannot simultaneously resolve ultrafast coherent dynamics with microscopic spatial information: pu…
We study the electronic and magnetic properties of monolayer Fe$_3$GeTe$_2$ within the DFT+DMFT approach in the paramagnetic phase. We argue that this compound is sufficiently far from the local magnetic moment limit, demonstrating non-linear temperature dependencies of the partial inverse local an…
Computing excitonic spectra in quasicrystal and super-moiré systems constitutes a formidable challenge due to the exceptional size of the excitonic Hilbert space. Here, we demonstrate a tensor-network method for the real-space Bethe-Salpeter Hamiltonian, allowing us to access the spectra of an exci…
Altermagnets are a promising class of materials for spintronic applications. However, compounds that simultaneously combine the symmetry required to support an anomalous Hall effect with good metallic conductivity and magnetic ordering temperatures well above room temperature have remained elusive.…
Phase-sensitive terahertz (THz) detection enables applications ranging from astronomy to non-destructive testing. However, current THz detectors lack phase sensitivity, unless they are combined with external interferometers, or through photomixing. This implies a large footprint and sensitive depen…
Graphene has been studied in detail due to its mechanical, electrical, and thermal properties. It is well documented that the introduction of dopants or defects in the lattice can be used to tune material properties for a specific application, such as in electronics, sensors, or catalysis. To desig…