Materials Science
By sidestepping the intractable calculations of many-body wavefunctions, density functional theory (DFT) has revolutionized the prediction of ground states of materials. However, predicting nonlinear responses--critical for next-generation…
While the accurate description of redox reactions remains a challenge for first-principles calculations, it has been shown that extended Hubbard functionals (DFT+U+V) can provide a reliable approach, mitigating self-interaction errors, in…
Disorder is ubiquitous in quantum materials, and its interplay with topology can generate phases absent in the clean limit. Using the Haldane model as a minimal setting, we show that disorder not only shifts topological boundaries but also…
In this work, we present Multimodal Equivariant Inverse Design Network (MEIDNet), a framework that jointly learns structural information and materials properties through contrastive learning, while encoding structures via an equivariant…
Polaron formation in pump-probe experiments is an inherently non-equilibrium phenomenon, driven by the ultrafast coupled dynamics of electrons and phonons, and culminating in the emergence of a localized quasiparticle state. In this work,…
This work inspects the thermally activated transfer of solute particles across the interface between two interstitial solid solution phases that equilibrate internally by fast diffusion on conserved arrays of sites. When each phase is…
Transition-metal dichalcogenides of the pyrite-marcasite family are model systems of crystal chemistry. A few of these show polymorphism. The theoretical ground state of CoSe2 is marcasite, but the material is typically synthesized in the…
We investigate the possibility of the emergence of ultra-complex conductivity diagrams in the nearly free electron approximation for metals with cubic symmetry. Estimates show that the emergence of such diagrams requires the Fermi level to…
Hydrogen absorption significantly alters the mechanical properties of steel. However, absorbed hydrogen also influences its electronic and magneto-structural properties, helping to interpret how hydrogen is incorporated. This study…
Large-scale computational surveys are increasingly used to map the landscape of stable crystalline materials. We report a high-throughput energy screening of inorganic crystals that enumerates binary and ternary compositions up to a…
The origin of life is yet a compelling scientific mystery that has sometimes been attributed to high-pressure impacts by small solar system bodies such as comets, meteoroids, asteroids, and transitional objects. High-pressure torsion (HPT)…
Machine learning (ML) force fields have emerged as a powerful tool for computing materials properties at finite temperatures, particularly in regimes where traditional phonon-based perturbation theories fail or cannot be extended beyond the…
Layered NbOX$_2$ ($X=\mathrm{Cl,\,Br,\,I}$), a member of the van der Waals ferroelectric family, exhibits intrinsic ferroelectricity and pronounced nonlinear optical responses, making it a promising candidate for integrated nanophotonics…
We demonstrate a model-free data analysis framework that leverages escort-weighted Shannon Entropy and several divergence matrices to detect phase transitions in scattering and imaging datasets. By establishing a connection between physical…
Altermagnetism has attracted considerable interest, yet its associated spintronic phenomena have so far been largely confined to electronic systems. In this work, we uncover a universal symmetry-based strategy for realizing topological…
In this work, a ferroelectric field-effect transistor (FEFET) is systematically characterized and compared with an equivalent standard MOSFET with an equivalent oxide thickness. We show that these two devices, with a silicon channel,…
Electrides are exotic compounds in which excess electrons occupy interstitial regions of the crystal lattice and serve as anions, exhibiting exceptional properties such as low work function, high electron mobility, and strong catalytic…
Twisted oxide membranes represent a promising platform for exploring moire physics and emergent quantum phenomena. However, the presence of amorphous interfacial dead layers in conventional oxide heterostructures impedes coherent coupling…
Cryogenic photon sensing for high-energy physics motivates photosensor technologies that combine large-area scalability with internal gain and stable operation at low temperature. Amorphous selenium is a promising photoconductor, yet its…
Many materials properties depend on higher-order derivatives of the potential energy surface, yet machine learned interatomic potentials (MLIPs) trained with a standard loss on energy, force, and stress errors can exhibit error in…