材料科学
All-solid-state batteries fail not only by bulk transport limits, but by a reactive interface that evolves during cycling. We show that degradation is governed by two coupled processes: interfacial breathing, the cycle-scale oscillation of…
The spin-S Heisenberg antiferromagnet on the two-dimensional lattice is investigated for S=1/2 and S=1. We consider interaction at isolated dimers ($J_{\rm d}$) and interaction bonds that form the bounce lattice ($J_{\rm b}$). For $J_{\rm…
Three-dimensional (3D) topological ferroelectric (FE) insulators, in which topological and FE orders naturally coexist, enable field-controlled spintronic devices. In this work, we predict a new structure of bismuth monohalides Bi4Br4 and…
Low-loss magnetic insulating thin films are promising for information transport via magnons, where isotropic in-plane magnon propagation is desirable. We report nonlocal measurements of electrically and thermally generated magnons in…
The tailored optical properties of $(In_xGa_{1-x})_2O_3$ microcrystalline films were studied as a function of composition x via transmission, Urbach energy analysis, and spatial photoluminescence (PL) mapping of the self-trapped hole (STH)…
Autonomous neutron spectroscopy must solve three distinct tasks: detection (where is the signal?), inference (which Hamiltonian governs it?), and refinement (what are the parameters?). No single controller solves all three equally well. We…
Determining crystal symmetry from powder X-ray diffraction is a central problem in materials characterization, yet multiple space groups can produce indistinguishable patterns, making automated classification difficult. We show that…
Among the group-IV vacancy color centers in diamond, the SnV holds promise for photonics based quantum applications. In this work, the Tin-Vacancy (SnV) zero-phonon line (ZPL) and its pressure coefficient are calculated using first…
We employ density functional theory within a non-collinear framework to investigate the magnetic properties of the octanuclear molecular rings Cr$_8$ and V$_8$. Our aim is to generalize the evaluation of the effective magnetic interactions…
Metastable aluminum-alloyed $\delta$-plutonium shrinks rapidly and pure $\alpha$-plutonium swells rapidly at 4 K. At ambient temperature alloyed $\delta$-plutonium swells about $10^{-3}$ as fast as it shrinks at 4 K, but its bulk density…
We calculate the theoretical non-degenerate two photon absorption and three color injected current response tensors for bulk GaAs and Ge$_{1-x}$Sn$_x$ for a range of alloy compositions. In particular, by including a ''pump'' beam we compare…
Structure factor twist averaging (sfTA) is a newer method that has been shown to reproduce twist-averaged (TA) CCSD energies for bulk systems at a low computational cost. In this work, we extend this method for the treatment of…
Transition metal dichalcogenides (TMDs) attract significant attention as potential building blocks in next-generation electronic devices. On the other hand, a comprehensive understanding of how various defects affect local electronic…
Vibrational entropy plays a central role in determining phase stability and temperature dependent behavior in materials, yet its calculation from first-principles phonon methods remains computationally demanding. In this work, we combine…
High-performance thermoelectric (TE) materials are crucial for efficient waste-heat recovery and solid-state cooling technologies. A persistent challenge in TE materials design arises from the strong interdependence among the electrical…
The integration of epitaxial barium titanate (BTO) on silicon represents a highly promising pathway for next-generation, energy-efficient photonic integrated circuits due to BTO's exceptionally high Pockels coefficients. However, the…
Deformation mechanisms in CrCoNi-based oxide-dispersion-strengthened multi-principal element alloys (CrCoNi-based ODS-MPEA) have been extensively studied under quasi-static and low strain rate loading over a wide temperature range, yet…
We propose a symmetry-based framework for constructing effective harmonic phonon models using a symmetry-adapted multipole basis. By decomposing the force-constant matrix into bond-centered electric multipoles, we identify the minimal…
Altermagnets, characterized by time-reversal symmetry breaking without net magnetization and momentum-dependent spin-split bands, offer a promising platform for spintronics due to their anisotropic spin textures and potential for tunable…
While material innovation can enable sustainable development, environmental and social impacts of emerging materials are often assessed only after design choices are "locked in." Here, we argue for a shift in perspective: life cycle…