arXiv subjects

Katherine Inzani

Publications and source records attributed to Katherine Inzani.

17 recordsLinked to original sources

arXiv2026

The Future of Computing for Materials Science Challenges

Materials discovery increasingly relies on the coordinated use of theory, computation, experiment, data-driven methods, and emerging quantum technologies, yet the full potential of these tools is realised only when they operate within workflows that reflect the complexity of real systems. This perspective summarises current capabilities, limitations, and opportunities across these domains, drawing on contributions from academia, industry, and national laboratories to identify the scientific and structural requirements for more reliable and efficient discovery. Classical simulations provide broad coverage across design spaces, while experimental measurements reveal degradation, heterogeneity, and kinetic processes that determine performance under realistic conditions. Machine learning accelerates exploration when supported by well-curated datasets with clear provenance and uncertainty quantification, and quantum computing offers promising routes into correlated electronic behaviour when aligned with properties that influence engineering decisions. Collectively, these insights highlight the need for reproducible workflows, shared data standards, realistic benchmarks, and a research culture that prepares scientists to work across paradigms. By integrating these methodological and organisational elements, the community can move toward discovery processes that deliver robust predictions, support confident decision making, and shorten the path from conceptual design to deployable materials.

cond-mat.mtrl-sci↗

arXiv2026

Polar Topologies in a Ferroelastic Metal Membrane

Polar metals, materials in which electric polarisation and metallicity coexist, are exceptionally rare because itinerant electrons screen long-range dipoles and favour centrosymmetric structures. Engineering polar textures in a conducting magnet holds promise for reconfigurable spin orbit coupling and magnetoelectric functionality. Here we show that releasing epitaxial SrRuO3 films from their substrates drives a hierarchy of ferroelastic domain refinement from micrometre to nanometre length scales, and that this structural reorganisation spontaneously generates two distinct classes of emergent polar texture that are ubiquitous across the freestanding membrane. Using correlative microscopy from mesoscale electron channelling contrast imaging (ECCI) to atomic resolution scanning transmission electron microscopy (STEM), we demonstrate that electric polarisation emerges selectively at translation-inequivalent antiphase boundaries (APBs). At these boundaries multicomponent aac tilt field undergoes Neel-like interpolation that preserves the in-phase tilt component and amplifies roto flexoelectric coupling, while translation-equivalent boundaries remain nonpolar. The Neel like interpolation at hard APBs and Ising like collapse of all tilt components at easy APBs is corroborated with ab initio calculations. While embedded 90 ferroelastic walls provide an additional mechanistically distinct source of electric polarisation resulting in polar nanoclusters (4 nm). These distinct nanotextures at 90 walls from via elastic accommodation of strain mismatch between variants and rotostriction as the tilt field interpolates across the boundaries. These findings show that, in a membrane form, metal oxides provide a robust platform for hosting nanoscale ferroelastic domains that generate polar textures.

cond-mat.mtrl-sci↗

arXiv2026

Looking down the rabbit hole: Towards quantum optimal estimation of surface roughness

Surface roughness is an important quantity to many engineering and precision manufacturing disciplines. In this paper we investigate the problem of estimating the root-mean-square roughness of a sample by passive linear optics. By adopting quantum parameter estimation methods, we determine the ultimate precision limits for estimating spatial moments of a general three-dimensional distribution of incoherent point sources in the sub-diffraction regime. Specializing this result to the axial profile, we show that the information on the first moment (mean height) and standard deviation (roughness) is bounded by a constant. While classical imaging techniques fail to achieve this bound, a quantum inspired imaging technique based on spatial mode demultiplexing is proven to be optimal for estimating the axial standard deviation. This provides a powerful and experimentally accessible route to measuring roughness of nearly smooth surface patches beyond the diffraction limit.

quant-ph↗

arXiv2025

Multiplet structure of chromium(III) dopants in wide band gap materials

Transition metal doping is commonly used for altering the properties of solid-state materials to suit applications in science and technology. Partially filled $d$-shells of transition metal atoms lead to electronic states with diverse spatial and spin symmetries. Chromium(III) cations have shown great potential for designing laser materials and, more recently, for developing spin qubits in quantum applications. They also represent an intriguing class of chemical systems with strongly correlated multi-reference excited states, due to the $d^3$ electron configuration. These states are difficult to describe accurately using single-reference quantum chemical methods such as density functional theory (DFT), the most commonly used method to study the electronic structures of solid-state systems. Recently, the periodic effective Hamiltonian of crystal field (pEHCF) method has been shown to overcome some limitations arising in the calculations of excited $d$-states. In this work, we assess the suitability of DFT and pEHCF to calculate the electronic structure and $d$-$d$ excitations of chromium(III) dopants in wide band gap host materials. The results will aid computational development of novel transition metal-doped materials and provide a deeper understanding of the complex nature of transition metal dopants in solids.

cond-mat.mtrl-sci↗

arXiv2025

Revisiting intrinsic spin defects in hexagonal boron nitride with r2SCAN

Hexagonal boron nitride (hBN) is a wide band gap, van der Waals material that is highly promising for solid-state quantum technologies as a host of optically addressable, paramagnetic spin defects. Intrinsic and extrinsic point defects provide a range of emission energies, but the atomic-level structures related to observed transitions are not fully characterised. In this work, intrinsic point defects in bulk hBN are modelled using density functional theory at the level of the meta-generalized gradient approximation (meta-GGA), considering their formation energies, electronic spectra and magnetic properties. The meta-GGA exchange-correlation functional r2SCAN is found to offer a balance between accuracy and computational efficiency for specific properties, while its predictive performance for bound-exciton stability is limited when compared to higher-level hybrid functionals. This implies opportunities for its use in optimised, hierarchical computational defect screening workflows. Under revised criteria, VB-, BN0, Bi+ and Ni+ defects are identified as stable colour centres with zero-phonon emission within technologically desirable wavelengths, making them promising for use in quantum networks and sensors.

quant-ph↗

arXiv2025

Local interface effects modulate global charge order and optical properties of 1T-TaS$_2$/1H-WSe$_2$ heterostructures

1T-TaS$_2$ is a layered charge density wave (CDW) crystal exhibiting sharp phase transitions and associated resistance changes. These resistance steps could be exploited for information storage, underscoring the importance of controlling and tuning CDW states. Given the importance of out-of-plane interactions in 1T-TaS$_2$, modulating interlayer interactions by heterostructuring is a promising method for tailoring CDW phase transitions. In this work, we investigate the optical and electronic properties of heterostructures comprising 1T-TaS$_2$ and monolayer 1H-WSe$_2$. By systematically varying the thickness of 1T-TaS$_2$ and its azimuthal alignment with 1H-WSe$_2$, we find that intrinsic moir\'e strain and interfacial charge transfer introduce CDW disorder in 1T-TaS$_2$ and modify the CDW ordering temperature. Furthermore, our studies reveal that the interlayer alignment impacts the exciton dynamics in 1H-WSe$_2$, indicating that heterostructuring can concurrently tailor the electronic phases in 1T-TaS$_2$ and the optical properties of 1H-WSe$_2$. This work presents a promising approach for engineering optoelectronic behavior of heterostructures that integrate CDW materials and semiconductors.

cond-mat.mtrl-sci↗

arXiv2024

Dark Matter-Electron Detectors for Dark Matter-Nucleon Interactions

In a seminal paper now a decade old, it was shown that dark matter detectors geared at probing interactions with nucleons could also be used to probe dark matter interactions with electrons. In this work, we show that new detector concepts designed to probe dark matter-electron interactions at low masses can similarly be used to probe new parameter space for dark matter-nucleon interactions. We demonstrate the power of this approach by using existing data from superconducting detectors to place new limits on the interactions of nuclei with MeV-scale dark matter. Further, we show that advances in detector technology that have been anticipated for electronic interactions will automatically extend sensitivity deep into uncharted territory for nuclear interactions. This doubles the effective science output of future low-threshold experiments.

hep-ph↗

arXiv2024

Edge-sharing quasi-one-dimensional cuprate fragments in optimally substituted Cu/Pb apatite

The flurry of theoretical and experimental studies following the report of room-temperature superconductivity at ambient pressure in Cu-substituted lead apatite Cu$_x$Pb$_{10-x}$(PO$_4$)$_6$O (`LK99') have explored whether and how this system might host strongly correlated physics including superconductivity. While first-principles calculations at low doping ($x\approx1$) have indicated a Cu-$d^{9}$ configuration coordinated with oxygen giving rise to isolated, correlated bands, its other structural, electronic, and magnetic properties diverge significantly from those of other known cuprate systems. Here we find that higher densities of ordered Cu substitutions can result in the formation of contiguous edge-sharing Cu-O chains, akin to those found in some members of the cuprate superconductor family. Interestingly, while such quasi-one-dimensional edge-sharing chains are typically ferromagnetically coupled along the chain, we find an antiferromagnetic ground-state magnetic order for our cuprate fragments which is in proximity to a ferromagnetic quantum critical point. This is a result of the elongated Cu-Cu distance in Cu-substituted apatite that leads to larger Cu-O-Cu angles supporting antiferromagnetism, which we demonstrate to be controllable by strain. Finally, our electronic structure calculations confirm the low-dimensional nature of the system and show that the bandwidth is driven by the Cu-O plaquette connectivity, resulting in an intermediate correlated regime.

cond-mat.str-el↗

arXiv2022

Hard ferromagnetism down to the thinnest limit of iron-intercalated tantalum disulfide

Two-dimensional (2D) magnetic crystals hold promise for miniaturized and ultralow power electronic devices that exploit spin manipulation. In these materials, large, controllable magnetocrystalline anisotropy is a prerequisite for the stabilization and manipulation of long-range magnetic order. In known 2D magnetic crystals, relatively weak magnetocrystalline anisotropy results in typically soft ferromagnetism. Here, we demonstrate that ferromagnetic order persists down to the thinnest limit of Fe$_x$TaS$_2$ (Fe-intercalated bilayer 2H-TaS$_2$) with giant coercivities up to 3 tesla. We prepare Fe-intercalated TaS$_2$ by chemical intercalation of van der Waals layered 2H-TaS$_2$ crystals and perform variable-temperature quantum transport, transmission electron microscopy, and confocal Raman spectroscopy measurements to shed new light on the coupled effects of dimensionality, degree of intercalation, and intercalant order/disorder on the hard ferromagnetic behavior of Fe$_x$TaS$_2$. More generally, we show that chemical intercalation gives access to a rich synthetic parameter space for low-dimensional magnets, in which magnetic properties can be tailored by the choice of the host material and intercalant identity/amount, in addition to the manifold distinctive degrees of freedom available in atomically thin, van der Waals crystals.

cond-mat.mtrl-sci↗

arXiv2022

A single-projection three-dimensional reconstruction algorithm for scanning transmission electron microscopy data

Increasing interest in three-dimensional nanostructures adds impetus to electron microscopy techniques capable of imaging at or below the nanoscale in three dimensions. We present a reconstruction algorithm that takes as input a focal series of four-dimensional scanning transmission electron microscopy (4D-STEM) data. We apply the approach to a lead iridate, Pb$_2$Ir$_2$O$_7$, and yttrium-stabilized zirconia,Y$_{0.095}$Zr$_{0.905}$O$_2$ , heterostructure from data acquired with the specimen in a single plan-view orientation, with the epitaxial layers stacked along the beam direction. We demonstrate that Pb-Ir atomic columns are visible in the uppermost layers of the reconstructed volume. We compare this approach to the alternative techniques of depth sectioning using differential phase contrast scanning transmission electron microscopy (DPC-STEM) and multislice ptychographic reconstruction.

cond-mat.mtrl-sci↗

arXiv2021

Manipulation of spin orientation via ferroelectric switching in Fe-doped Bi2WO6 from first principles

Atomic-scale control of spins by electric fields is highly desirable for future technological applications. Magnetically-doped Aurivillius-phase oxides present one route to achieve this, with magnetic ions substituted into the ferroelectric structure at dilute concentrations, resulting in spin-charge coupling. However, there has been minimal exploration of the ferroelectric switching pathways in this materials class, limiting predictions of the influence of an electric field on the magnetic spins in the structure. Here, we determine the ferroelectric switching pathways of the end member of the Aurivilius phase family, Bi2WO6, using a combination of group theoretic analysis and density functional theory calculations. We find that in the ground state P21ab phase, a two-step switching pathway via C2 and Cm intermediate phases provides the lowest energy barrier. Considering iron substitutions on the W-site in Bi2WO6, we determine the spin easy axis. By tracking the change in spin directionality during ferroelectric switching, we find that a 90 degree switch in the polarization direction leads to a 112 degree reorientation of the spin easy axis. The low symmetry crystal-field environment of Bi2WO6 and magnetoelastic coupling on the magnetic dopant provide a route to spin control via and applied electric field.

cond-mat.mtrl-sci↗

arXiv2021

Multi-Channel Direct Detection of Light Dark Matter: Theoretical Framework

We present a unified theoretical framework for computing spin-independent direct detection rates via various channels relevant for sub-GeV dark matter -- nuclear recoils, electron transitions and single phonon excitations. Despite the very different physics involved, in each case the rate factorizes into the particle-level matrix element squared, and an integral over a target material- and channel-specific dynamic structure factor. We show how the dynamic structure factor can be derived in all three cases following the same procedure, and extend previous results in the literature in several aspects. For electron transitions, we incorporate directional dependence and point out potential daily modulation signals in anisotropic target materials. For single phonon excitations, we present a new derivation of the rate formula from first principles for generic spin-independent couplings, and include the first calculation of phonon excitation through electron couplings. We also discuss the interplay between single phonon excitations and nuclear recoils, and clarify the role of Umklapp processes, which can dominate the single phonon production rate for dark matter heavier than an MeV. Our results highlight the complementarity between various search channels in probing different kinematic regimes of dark matter scattering, and provide a common reference to connect dark matter theories with ongoing and future direct detection experiments.

hep-ph↗

arXiv2021

Multi-Channel Direct Detection of Light Dark Matter: Target Comparison

Direct detection experiments for light dark matter are making enormous leaps in reaching previously unexplored model space. Several recent proposals rely on collective excitations, where the experimental sensitivity is highly dependent on detailed properties of the target material, well beyond just nucleus mass numbers as in conventional searches. It is thus important to optimize the target choice when considering which experiment to build. We carry out a comparative study of target materials across several detection channels, focusing on electron transitions and single (acoustic or optical) phonon excitations in crystals, as well as the traditional nuclear recoils. We compare materials currently in use in nuclear recoil experiments (Si, Ge, NaI, CsI, CaWO$_4$), a few which have been proposed for light dark matter experiments (GaAs, Al$_2$O$_3$, diamond), as well as 16 other promising polar crystals across all detection channels. We find that target- and dark matter model-dependent reach is largely determined by a small number of material parameters: speed of sound, electronic band gap, mass number, Born effective charge, high frequency dielectric constant, and optical phonon energies. We showcase, for each of the two benchmark models, an exemplary material which has a better reach than in any currently proposed experiment.

hep-ph↗

arXiv2021

Extended Calculation of Dark Matter-Electron Scattering in Crystal Targets

We extend the calculation of dark matter direct detection rates via electronic transitions in general dielectric crystal targets, combining state-of-the-art density functional theory calculations of electronic band structures and wave functions near the band gap, with semi-analytic approximations to include additional states farther away from the band gap. We show, in particular, the importance of all-electron reconstruction for recovering large momentum components of electronic wave functions, which, together with the inclusion of additional states, has a significant impact on direct detection rates, especially for heavy mediator models and at $\mathcal{O}(10\,\text{eV})$ and higher energy depositions. Applying our framework to silicon and germanium (that have been established already as sensitive dark matter detectors), we find that our extended calculations can appreciably change the detection prospects. Our calculational framework is implemented in an open-source program $\texttt{EXCEED-DM}$ (EXtended Calculation of Electronic Excitations for Direct detection of Dark Matter), to be released in an upcoming publication.

hep-ph↗

arXiv2020

SiC Detectors for Sub-GeV Dark Matter

We propose the use of silicon carbide (SiC) for direct detection of sub-GeV dark matter. SiC has properties similar to both silicon and diamond, but has two key advantages: (i) it is a polar semiconductor which allows sensitivity to a broader range of dark matter candidates; and (ii) it exists in many stable polymorphs with varying physical properties, and hence has tunable sensitivity to various dark matter models. We show that SiC is an excellent target to search for electron, nuclear and phonon excitations from scattering of dark matter down to 10 keV in mass, as well as for absorption processes of dark matter down to 10 meV in mass. Combined with its widespread use as an alternative to silicon in other detector technologies and its availability compared to diamond, our results demonstrate that SiC holds much promise as a novel dark matter detector.

hep-ph↗

arXiv2020

Prediction of Tunable Spin-Orbit Gapped Materials for Dark Matter Detection

New ideas for low-mass dark matter direct detection suggest that narrow band gap materials, such as Dirac semiconductors, are sensitive to the absorption of meV dark matter or the scattering of keV dark matter. Here we propose spin-orbit semiconductors - materials whose band gap arises due to spin-orbit coupling - as low-mass dark matter targets owing to their ~10 meV band gaps. We present three material families that are predicted to be spin-orbit semiconductors using Density Functional Theory (DFT), assess their electronic and topological features, and evaluate their use as low-mass dark matter targets. In particular, we find that that the tin pnictide compounds are especially suitable having a tunable range of meV-scale band gaps with anisotropic Fermi velocities allowing directional detection. Finally, we address the pitfalls in the DFT methods that must be considered in the ab initio prediction of narrow-gapped materials, including those close to the topological critical point.

cond-mat.mtrl-sci↗

arXiv2018

Charged domain walls in improper ferroelectric hexagonal manganites and gallates

Ferroelectric domain walls are attracting broad attention as atomic-scale switches, diodes and mobile wires for next-generation nanoelectronics. Charged domain walls in improper ferroelectrics are particularly interesting as they offer multifunctional properties and an inherent stability not found in proper ferroelectrics. Here we study the energetics and structure of charged walls in improper ferroelectric YMnO$_3$, InMnO$_3$ and YGaO$_3$ by first principles calculations and phenomenological modeling. Positively and negatively charged walls are asymmetric in terms of local structure and width, reflecting that polarization is not the driving force for domain formation. The wall width scales with the amplitude of the primary structural order parameter and the coupling strength to the polarization. We introduce general rules for how to engineer $n$- and $p$-type domain wall conductivity based on the domain size, polarization and electronic band gap. This opens the possibility of fine-tuning the local transport properties and design $p$-$n$-junctions for domain wall-based nano-circuitry.

cond-mat.mtrl-sci↗