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Elizabeth A. Peterson

Publications and source records attributed to Elizabeth A. Peterson.

8 recordsLinked to original sources

First-principles upper bounds on dark matter-electron scattering rates from condensed matter sum rules

A wide variety of condensed matter systems are used or proposed as detectors to search for dark matter-electron scattering. In general, the scattering rate depends on detailed knowledge of the electronic properties of these systems. However, when dark matter couples to electron density, the dark matter-electron scattering rate can be related to the electron energy loss function, whose integrals are bounded by first-principles sum rules that rely on only a few macroscopic target properties. In this paper, we use these first-principles sum rules to derive upper bounds on the dark matter-electron scattering rate depending on only a few material properties: the plasma frequency $ω_\text{p}$, the target mass density $ρ_T$, and the static (longitudinal) dielectric function at finite momentum transfer, $\varepsilon(q, 0)$. The bulk material properties $ω_\text{p}$ and $ρ_T$ vary only over a limited range across a wide variety of materials, and to a good approximation, the generic large-$q$ dependence of $\varepsilon(q, 0)$ can be understood from a simple scaling law depending only on $ω_\text{p}$ which we verify with analytic and numerical examples. Thus, our upper bounds are largely material-agnostic, and place a fundamental limit on the sensitivity of any dark matter-electron direct detection experiment probing the coupling to electron density.

hep-ph↗

Engineering van der Waals heterostructures for dispersion-selective meV-scale quantum sensing

Quantum sensing of meV-scale scattering and absorption of impinging particles with electrons in solid state detectors is a challenging technological advancement with the potential to enable breakthroughs in quantum information applications and studies of fundamental physics. However, a key obstacle for current sensing schemes is the difficulty in distinguishing the signals from particles of interest and from intrinsic excitations, like phonons or magnons. Here we propose a technique to selectively detect impinging particles based not only on their imparted energy, but specifically by their dispersion relations. By harnessing interfacial orbital hybridization in van der Waals heterostructures of Dirac materials, interlayer charge transfer may be promoted only for pre-selected impinging particles of interest. Using first-principles density functional theory (DFT) calculations of heterostructures of the layered Dirac materials ZrTe5 and HfTe5, we examine the effects of strain and layer number for successfully tuning orbital hybridization in their electronic structure. We demonstrate a proof-or-principle feasibility study for using Dirac materials to construct dispersion filters to be leveraged for next-generation meV-scale quantum sensors.

cond-mat.mtrl-sci↗

Irradiation-induced amplification of electric fields at oxide interfaces as revealed by correlative DPC-STEM and DFT

Heterointerfaces are ubiquitous in modern devices, found in technologies ranging from microelectronics to structural components for energy applications. Many of these emerging technologies are found in applications such as satellites, batteries, and next generation nuclear reactors, that are subject to harsh environments. In some scenarios, multiple extreme conditions, such as irradiation and corrosion, act on the material simultaneously. Extending the lifetime of these technologies is dependent on a detailed understanding of how their component materials platforms and interfaces respond in extreme environments, where irradiation and corrosion may couple in unique ways, distinct from corrosion under ambient conditions. Oxides, which form readily over metal underlayers, can act as protective coatings; enhancing the robustness of oxide overlayers to protect underlying metal alloys is a potential avenue towards corrosion mitigation. Here we study the impact of irradiation-induced non-equilibrium defects on charge segregation and electric fields at and near multi-phase oxide heterointerfaces. We perform a detailed study of irradiated Fe2O3-Cr2O3 thin film heterostructures using first-principles DFT electronic structure modeling paired with 4D-STEM DPC and EELS techniques to measure nanoscale changes in electric fields. Our results show clear evidence that irradiation drives substantial modulation of interfacial electric fields that can be tailored by controlling the atomistic chemical structure of the oxide interface. We show that irradiation can selectively induce built-in electric fields, thereby altering their direction; this suggests a pathway to engineering protective oxide heterostructure overlayers that can electrically control the spatial distribution of defects, with significant implications for the design of corrosion-resistant materials for extreme environments.

cond-mat.mtrl-sci↗

TritonDFT: Automating DFT with a Multi-Agent Framework

Density Functional Theory (DFT) is a cornerstone of materials science, yet executing DFT in practice requires coordinating a complex, multi-step workflow. Existing tools and LLM-based solutions automate parts of the steps, but lack support for full workflow automation, diverse task adaptation, and accuracy-cost trade-off optimization in DFT configuration. To this end, we present TritonDFT, a multi-agent framework that enables efficient and accurate DFT execution through an expert-curated, extensible workflow design, Pareto-aware parameter inference, and multi-source knowledge augmentation. We further introduce DFTBench, a benchmark for evaluating the agent's multi-dimensional capabilities, spanning science expertise, trade0off optimization, HPC knowledge, and cost efficiency. TritonDFT provides an open user interface for real-world usage. Our website is at https://www.tritondft.com. Our source code and benchmark suite are available at https://github.com/Leo9660/TritonDFT.git.

cond-mat.mtrl-sci↗

Putative excitonic insulating state in narrow-gap semiconductor La$_3$Cd$_2$As$_6$

Excitonic insulators are electronically-driven phases of matter characterized by the spontaneous condensation of electron-hole pairs. Here we show that La$_3$Cd$_2$As$_6$ undergoes a transition at $T_{0}=278$ K to a highly insulating state with no accompanying structural transition. We observe quasi-two-dimensional electrical transport and charge fluctuations consistent with an electronic transition enabled by enhanced Coulomb interactions. Density functional theory calculations are unable to replicate the insulating ground state. Our results support the opening of a gap by excitonic effects at $T_{0}$, placing La$_3$Cd$_2$As$_6$ as a rare example of a bulk excitonic insulator.

cond-mat.str-el↗

Magnetic polaron formation in EuZn$_2$P$_2$

Colossal magnetoresistance (CMR) has been observed across many Eu$^{2+}$-based materials; however, its origin is not completely understood. Here we investigate the antiferromagnetic insulator EuZn$_2$P$_2$ through single crystal x-ray diffraction, transmission electron microscopy, electrical transport, magnetization, dilatometry, and electron spin resonance measurements complemented by density functional theory calculations. Our electrical resistivity data reveal a large negative magnetoresistance, $MR = [R(H)-R(0)]/R(0)$, that reaches $MR = -99.7\%$ at 9~T near the antiferromagnetic ordering temperature $T_N=23\ \text{K}$. Dilatometry measurements show an accompanying field-induced lattice strain. Additionally, Eu$^{2+}$ electron spin resonance reveals a strong ferromagnetic exchange interaction between Eu$^{2+}$ and conduction electrons. Our experimental results in EuZn$_2$P$_2$ are consistent with a magnetic polaron scenario and suggest magnetic polaron formation as a prevailing explanation of CMR in Eu$^{2+}$-based compounds.

cond-mat.str-el↗

Te Vacancy-Driven Anomalous Transport in ZrTe$_5$ and HfTe$_5$

In the search for experimental signatures of quantum anomalies, the layered Dirac materials ZrTe$_{5}$ and HfTe$_{5}$ have received much attention for potentially hosting a chiral anomaly. These materials exhibit a negative longitudinal magnetoresistance (NLMR) that is taken as a signature of broken chiral symmetry. The anomalous transport properties of ZrTe$_{5}$ and HfTe$_{5}$ are known to strongly correlate with the presence of Te vacancies, prompting questions as to the microscopic mechanism driving the NLMR. In this work, the effect of Te vacancies on the electronic structure of ZrTe$_{5}$ and HfTe$_{5}$ is investigated via first-principles calculations to garner insight into how they may modulate the transport properties of these materials. While Te vacancies act as a source of effective compressive strain, they also produce local changes to the electronic structure that cannot be explained simply as volume effects. The reorganization of the electronic structure near the Fermi energy indicates that Te vacancies can rationalize both spectroscopic and transport measurements that have remained elusive in prior first-principles studies. These results show that Te vacancies contribute, at least in part, to the anomalous transport properties of ZrTe$_{5}$ and HfTe$_{5}$ and offer a path towards understanding the possibility of a chiral anomaly in these materials.

cond-mat.mtrl-sci↗

Beyond-DFT $\textit{ab initio}$ Calculations for Accurate Prediction of Sub-GeV Dark Matter Experimental Reach

As the search space for light dark matter (DM) has shifted to sub-GeV DM candidate particles, increasing attention has turned to solid state detectors built from quantum materials. While traditional solid state detector targets (e.g. Si or Ge) have been utilized in searches for dark matter (DM) for decades, more complex, anisotropic materials with narrow band gaps are desirable for detecting sub-MeV dark matter through DM-electron scattering and absorption channels. In order to determine if a novel target material can expand the search space for light DM it is necessary to determine the projected reach of a dark matter search conducted with that material in the DM mass - DM-electron scattering cross-section parameter space. The DM-electron scattering rate can be calculated from first-principles with knowledge of the loss function, however the accuracy of these predictions is limited by the first-principles level of theory used to calculate the dielectric function. Here we perform a case study on silicon, a well-studied semiconducting material, to demonstrate that traditional Kohn-Sham density functional theory (DFT) calculations erroneously overestimate projected experimental reach. We show that for silicon this can be remedied by the incorporation of self-energy corrections as implemented in the GW approximation. Moreover, we emphasize the care that must taken in selecting the appropriate level of theory for predicting experimental reach of next-generation complex DM detector materials.

hep-ph↗