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DOE OSTI2025

Valley-Mediated Singlet- and Triplet-Polaron Interactions and Quantum Dynamics in a Doped WSe 2 Monolayer

In doped transition metal dichalcogenides, optically created excitons (bound electron-hole pairs) can strongly interact with a Fermi sea of electrons to form Fermi polaron quasiparticles. When there are two distinct Fermi seas, as is the case in WSe 2 , there are two flavors of lowest-energy (attractive) polarons—singlet and triplet—where the exciton is coupled to the Fermi sea in the same or opposite valley, respectively. Using two-dimensional coherent electronic spectroscopy, we analyze how their quantum decoherence evolves with doping density and determine the condition under which stable Fermi polarons form. Because of the large oscillator strength associated with these resonances, intrinsic quantum dynamics of polarons as well as valley coherence between coupled singlet- and triplet polarons occur on subpicosecond timescales. Surprisingly, we find that a dark-to-bright state conversion process leads to a particularly long-lived singlet polaron valley polarization, persisting up to 200–800 ps. Valley coherence between the singlet- and triplet polaron is correlated with their energy fluctuations. In conclusion, our finding provides valuable guidance for the electrical and optical control of spin and valley indexes in atomically thin semiconductors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2026

Correlating Surface Processing of Nb Superconducting RF Cavities with the Evolution of Surface Electronic States

Superconducting-radio frequency (RF) cavities provide an efficient way to accelerate particle beams with extremely high acceleration gradients while generating very small power dissipation. The few nanometers of the surface play a critical role in defining the RF performance of superconducting Nb based cavities. Over the past two decades, several pioneering surface treatment and processing methods have emerged, enabling remarkable improvements in superconducting cavity performance by simultaneously achieving high quality factors with increasing maximum acceleration gradients. These processing approaches include chemical polishing, distinct multi-step thermal treatments under ultra-high vacuum (UHV) conditions over low to high temperature regimes, as well as high-temperature treatments under controlled nitrogen atmospheres. Beyond their macroscopic impact on RF performance, these methods produce distinct surface oxide configurations characterized by different valence states, oxide thicknesses, chemical uniformity, and oxygen concentration profiles extending into the near-surface bulk of niobium. In this work, we are trying to understand how the surface-processing methods and the resulting oxide/oxygen profiles affect the electronic structure of surface and the mechanism of superconductivity. Using a combination of X-ray photoemission and X-ray absorption spectroscopies, we investigate how the valence-band structure and the electronic density of states (DoS) near the Fermi level evolve under different surface treatments. By employing tunable photon energies across multiple elemental absorption edges, we use resonant photoemission to disentangle and identify the elemental contributions to specific valence-band features. Our observations show that different surface-processing methods lead to distinct temperature evolutions of the DoS and valence-band states near the Fermi level. Our results suggest variations in different Nb-O orbital hybridizations in distinct processes and point towards the possibility of different underlying mechanisms of superconductivity governed by surface chemistry and oxide configuration. We also correlate these distinct superconducting mechanisms with RF cavity performance, specifically focusing on measured surface resistance, the nature of the Q-slope, and quench fields observed in superconducting RF measurements. These results will enable us to identify the potential limiting factors and relevant controllable parameters that can be further optimized to improve the performance of superconducting RF cavities.

Tripathi, Malvika [Fermilab] (ORCID:00000001989251↗

DOE OSTI2024

Untangling charge-order dependent bulk states from surface effects in a topological kagome metal ScV 6 Sn 6

Kagome metals with charge density wave (CDW) order exhibit a broad spectrum of intriguing quantum phenomena. The recent discovery of the novel kagome CDW compound ScV 6 Sn 6 has spurred significant interest. However, understanding the interplay between CDW and the bulk electronic structure has been obscured by a profusion of surface states and terminations in this quantum material. Here, in this study, we employ photoemission spectroscopy and potassium dosing to elucidate the complete bulk band structure of ScV 6 Sn 6 , revealing multiple van Hove singularities near the Fermi level. We surprisingly discover a robust spin-polarized topological Dirac surface resonance state at the M point within the twofold van Hove singularities. Assisted by first-principles calculations, the temperature dependence of the k z -resolved angle-resolved photoemission spectroscopy spectrum provides unequivocal evidence for the proposed $\sqrt{3}$×$\sqrt{3}$×3 charge order over other candidates. Our work not only enhances the understanding of the CDW-dependent bulk and surface states in ScV 6 Sn 6 , but also establishes an essential foundation for potential manipulation of the CDW order in kagome materials.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Neutrino-Nucleus Scattering Cross Sections at Medium Energies

The weak interactions of neutrinos with other Standard Model particles are well described within the Standard Model of particle physics. However, modern accelerator-based neutrino experiments employ nuclei as targets, where neutrinos interact with bound nucleons, turning a seemingly simple electroweak process into a complex many-body problem in nuclear physics. At the time of writing this Encyclopedia of Particle Physics chapter, neutrino-nucleus interactions remain one of the leading sources of systematic uncertainty in accelerator-based neutrino oscillation measurements. This chapter provides a pedagogical overview of neutrino interactions with nuclei in the medium-energy regime, spanning a few hundred MeV to several GeV. It introduces the fundamental electroweak formalism, outlines the dominant interaction mechanisms - including quasielastic scattering, resonance production, and deep inelastic scattering - and discusses how nuclear effects such as Fermi motion, nucleon-nucleon correlations, meson-exchange currents, and final-state interactions modify observable cross sections. The chapter also presents a brief survey of the foundational and most widely used theoretical models for neutrino-nucleus cross sections, together with an overview of current and upcoming accelerator-based neutrino oscillation experiments that are shaping the field. Rather than targeting experts, this chapter serves as a primer for advanced undergraduates, graduate students, and early-career researchers entering the field. It provides a concise foundation for understanding neutrino-nucleus scattering, its relevance to oscillation experiments, and its broader connections to both particle and nuclear physics.

Pandey, Vishvas [Fermilab] (ORCID:0000000230827987↗

DOE OSTI2022

Level density within a micro-macroscopic approach

Statistical level density $ρ$($E, A$) is derived for nucleonic system with a given energy $E$, particle number $A$ and other integrals of motion in the micro-macroscopic approximation beyond the standard saddle-point method of the Fermi gas model. This level density reaches the two limits; the well-known Fermi gas grand-canonical ensemble limit for a large entropy $S$ related to large excitation energies, and the finite micro-canonical limit for a small combinatorical entropy $S$ at low excitation energies. In conclusion, the inverse level density parameter $K$ as function of the particle number $A$ in the semiclassical periodic orbit theory, taking into account the extended Thomas-Fermi and Strutinsky shell corrections, is calculated and compared with experimental data.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2023

Theoretical Analysis of Resonant Tunneling Enhanced Field Emission

In this paper, we develop an exact analytical quantum theory for field emission from surfaces with a nearby quantum well, by solving the one-dimensional time-independent Schrödinger equation. The quantum well, which may be introduced by ions, atoms, nanoparticles, etc., is simplified as a square potential well with depth H, width d, and distance to the surface L. The theory is used to analyze the effects of the quantum well (d, H, and L), the cathode properties (work function W and Fermi energy E F ), and dc field F. It is found that the quantum well can lead to resonant tunneling enhanced field emission up to several orders of magnitude larger than that from bare cathode surfaces. In the meantime, the electron-emission-energy spectrum is significantly narrowed. The strong enhancement region is bounded by the conditions eFL + H ≥ W + C and eFL ≤ W, with e being the elementary charge (positive) and C a constant dependent on dc field F. It is also found that the linear shift of resonance peaks in the electron-emission-energy spectrum with dc field F follows ε p =ε p⁢0 –e⁢FL, with ε p⁢0 being approximately the eigenenergies for electrons confined in a square potential well without a dc field. Finally, the theory provides insights for the design of high-efficiency field emitters, which can produce a high current and highly collimated electron beams.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2020

Multiorbital charge-density wave excitations and concomitant phonon anomalies in Bi 2 Sr 2 LaCuO 6+δ

Charge-density waves (CDWs) are ubiquitous in underdoped cuprate superconductors. As a modulation of the valence electron density, CDWs in hole-doped cuprates possess both Cu-3d and O-2p orbital character owing to the strong hybridization of these orbitals near the Fermi level. Here, we investigate underdoped Bi 2 Sr 1.4 La 0.6 CuO 6+δ using resonant inelastic X-ray scattering (RIXS) and find that a short-range CDW exists at both Cu and O sublattices in the copper-oxide (CuO 2 ) planes with a comparable periodicity and correlation length. Furthermore, we uncover bond-stretching and bond-buckling phonon anomalies concomitant to the CDWs. Comparing to slightly overdoped Bi 2 Sr 1.8 La 0.2 CuO 6+δ , where neither CDWs nor phonon anomalies appear, we highlight that a sharp intensity anomaly is induced in the proximity of the CDW wavevector (Q CDW ) for the bond-buckling phonon, in concert with the diffused intensity enhancement of the bond-stretching phonon at wavevectors much greater than Q CDW . Our results provide a comprehensive picture of the quasistatic CDWs, their dispersive excitations, and associated electron-phonon anomalies, which are key for understanding the competing electronic instabilities in cuprates.

36 MATERIALS SCIENCE↗

DOE OSTI2026

William A. Bardeen: A life in physics and the legacy of the chiral anomaly

William Allan Bardeen (September 15, 1941 − November 18, 2025) was an American theoretical physicist who worked at the Fermi National Accelerator Laboratory. He is renowned for his foundational work on the chiral anomaly, the Adler-Bardeen theorem, the non-Abelian anomaly and gravitational anomalies. He was instrumental in the development of quantum chromodynamics and its applications, such as semileptonic decays and the Λ $\overline{MS}$ scheme frequently used in perturbative analysis of high energy processes involving strong interactions. Bardeen also played a major role in developing a theory of dynamical breaking of electroweak symmetry via top quark condensates, leading to one of the first composite Brout-Englert-Higgs boson models. His work on the chiral symmetry dynamics of heavy-light quark bound states correctly predicted abnormally long-lived resonances which are chiral symmetry partners of the ground state.

Hill, Christopher T. [Fermi National Accelerator L↗

DOE OSTI2023

Absence of mixed valency for Pr in pristine and hole-doped PrNiO 2

Infinite-layer nickelates (𝑅⁢NiO 2 ) exhibit some distinct differences as compared to cuprate superconductors, leading to a debate concerning the role of rare-earth ions (𝑅=La,Pr,Nd) in the low-energy many-body physics. Although rare-earth 4⁢𝑓 orbitals are typically treated as inert “core” electrons in studies, this approximation has been questioned. An active participation of 4⁢𝑓 states is most likely for PrNiO 2 based on an analogy to cuprates where Pr cuprates differ significantly from other cuprates. Here, we adopt density functional plus dynamical mean-field theory to investigate the role of Pr 4⁢𝑓 orbitals and more generally the correlated electronic structure of PrNiO 2 and its hole-doped variant. We find that the Pr 4⁢𝑓 states are insulating and show no evidence for either a Kondo resonance or Zhang-Rice singlet formation as they do not have any hybridization channels near the Fermi energy. The biggest effects of hole doping are to shift the Pr 5⁢𝑑 and 4⁢𝑓 states further away from the Fermi energy whereas enhancing the Ni 3⁢𝑑−O 2⁢𝑝 hybridization, thus, reducing correlation effects as the O 2⁢𝑝 states get closer to the Fermi energy. We again find no evidence for either Kondo or Zhang-Rice physics for the 4⁢𝑓 states upon hole doping. Finally, we conclude by commenting on implications for other reduced valence nickelates.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2022

Chiral electronic excitations in the quasi-two-dimensional Rashba system BiTeI

The optical transitions between spin-polarized bands of the quasi-two-dimensional Rashba system BiTeI are investigated using polarization-resolved resonant Raman spectroscopy. We detect chiral excitations between states with opposite helicity and compare spectra to calculations within a three-band model. Using the resonant Raman excitation profile, we deduce the Rashba parameters and band gaps of the higher conduction bands near the Fermi level, and compare the parameters to values obtained by ab initio density functional theory.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Tunable Three-Body Loss in a Nonlinear Rydberg Medium

Long-range Rydberg interactions, in combination with electromagnetically induced transparency (EIT), give rise to strongly interacting photons where the strength, sign, and form of the interactions are widely tunable and controllable. Such control can be applied to both coherent and dissipative interactions, which provides the potential for generating novel few-photon states. Recently it has been shown that Rydberg-EIT is a rare system in which three-body interactions can be as strong or stronger than two-body interactions. In this work, we study three-body scattering loss for Rydberg-EIT in a wide regime of single and two-photon detunings. We report our numerical simulations of the full three-body wave function and analytical estimates based on Fermi’s golden rule strongly suggest that the observed features in the outgoing photonic correlations are caused by the resonant enhancement of the three-body losses.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2023

Plasmon-Induced Hot-Carrier Excited-State Dynamics in Plasmonic Semiconductor Nanocrystals

The variance of carrier relaxation pathways for WO 3–x plasmonic semiconductor nanocrystals (PSNCs) is monitored by transient absorption spectroscopy following excitation of the localized surface plasmon resonance (LSPR) versus the optical band gap (E g,opt ). Excitation of the LSPR leads to efficient hot carrier population above the Fermi level in WO 3–x via Landau damping, in analogy to noble metal LSPR relaxation mechanisms. Hot carrier depopulation occurs on the femtosecond timescale, observed as the concomitant recovery of an LSPR bleach with the appearance of discrete interband and intraband photoinduced absorption features. Further, by comparison, the direct excitation of E g,opt results in trion recombination at donor–acceptor sites within the WO 3–x NC, consistent with exciton decay dynamics observed for typical wide-band-gap semiconductor NCs. From the analysis of pump power dependency data, a hot-carrier electron–phonon coupling constant of 1.47 × 10 11 J K –1 s –1 cm –3 is extracted. The direct comparison of the decay dynamics following E g,opt versus LSPR excitation confirms that the observed plasmon in trioctylphosphine oxide passivated, spherical WO 3–x is a resonance state in which hot carriers are generated only from excitation on resonance with the LSPR frequency. This study on WO 3–x PSNCs provides a toolset that can be used to evaluate the role of hot carriers following LSPR excitation of n-type, plasmonic transparent conducting oxide NCs, where enhancement of photocatalysis, photovoltaic performance, and optical enhancement has been reported.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Anisotropic effect of a magnetic field on the neutron spin resonance in FeSe

We use inelastic neutron scattering to study the effect of a magnetic field on the neutron spin resonance (E r = 3.6 meV) of superconducting FeSe (T c = 9 K). While a field aligned along the in-plane direction broadens and suppresses the resonance, a c-axis aligned field does so much more efficiently, consistent with the anisotropic field-induced suppression of the superfluid density from the heat capacity measurements. These results suggest that the resonance in FeSe is associated with the superconducting electrons arising from orbital selective quasiparticle excitations between the hole and electron Fermi surfaces.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Prevailing Charge Order in Overdoped La 2 – x Sr x CuO 4 beyond the Superconducting Dome

The extremely overdoped cuprates are generally considered to be Fermi liquid metals without exotic orders, whereas the underdoped cuprates harbor intertwined states. Contrary to this conventional wisdom, using Cu L 3 -edge and O K-edge resonant x-ray scattering, we reveal a charge order (CO) correlation in overdoped La 2–x⁢ Sr x ⁢CuO 4 (0.35 ≤ x ≤0.6) beyond the superconducting dome. This CO has a periodicity of ~6 lattice units with correlation lengths of ~20 lattice units. It shows similar in-plane momentum and polarization dependence and dispersive excitations as the CO of underdoped cuprates, but its maximum intensity differs along the c direction and persists up to 300 K. This CO correlation cannot be explained by the Fermi surface instability and its origin remains to be understood. Finally, our results suggest that CO is prevailing in the overdoped metallic regime and requires a reassessment of the picture of overdoped cuprates as weakly correlated Fermi liquids.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2020

Interplay between phonon downconversion efficiency, density of states at Fermi energy, and intrinsic energy resolution for microwave kinectic inductance detectors

Microwave Kinetic Inductance detectors (MKIDs) have been recognized as a powerful new tool for single photon detection. These highly multiplexed superconducting devices give timing and energy measurement for every detected photon. However, the full potential of MKID single photon spectroscopy has not been reached , the achieved energy resolution is lower than expected from first principles. Here, we study the efficiency in the phonon downconversion process following the absorption of energetic photons in MKIDs. Assuming previously published material properties, we measure an average downconversion efficiency for three TiN resonators is $\eta$=0.14. We discuss how this efficiency can impact the intrinsic energy resolution of MKID, and how any uncertainty in the unknown density of electron states at the Fermi energy directly affects the efficiency estimations.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2022

Polariton relaxation under vibrational strong coupling: Comparing cavity molecular dynamics simulations against Fermi’s golden rule rate

Under vibrational strong coupling (VSC), the formation of molecular polaritons may significantly modify the photo-induced or thermal properties of molecules. In an effort to understand these intriguing modifications, both experimental and theoretical studies have focused on the ultrafast dynamics of vibrational polaritons. Here, following our recent work [Li et al., J. Chem. Phys. 154, 094124 (2021)], we systematically study the mechanism of polariton relaxation for liquid CO 2 under a weak external pumping. Classical cavity molecular dynamics (CavMD) simulations confirm that polariton relaxation results from the combined effects of (i) cavity loss through the photonic component and (ii) dephasing of the bright-mode component to vibrational dark modes as mediated by intermolecular interactions. The latter polaritonic dephasing rate is proportional to the product of the weight of the bright mode in the polariton wave function and the spectral overlap between the polariton and dark modes. Both these factors are sensitive to parameters such as the Rabi splitting and cavity mode detuning. Compared to a Fermi’s golden rule calculation based on a tight-binding harmonic model, CavMD yields a similar parameter dependence for the upper polariton relaxation lifetime but sometimes a modest disagreement for the lower polariton. We suggest that this disagreement results from polariton-enhanced molecular nonlinear absorption due to molecular anharmonicity, which is not included in our analytical model. Finally, we also summarize recent progress on probing nonreactive VSC dynamics with CavMD.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Near-Monochromatic Tuneable Cryogenic Niobium Electron Field Emitter

We report creating, manipulating, and detecting coherent electrons is at the heart of future quantum microscopy and spectroscopy technologies. Leveraging and specifically altering the quantum features of an electron beam source at low temperatures can enhance its emission properties. Here, we describe electron field emission from a monocrystalline, superconducting niobium nanotip at a temperature of 5.9 K. The emitted electron energy spectrum reveals an ultranarrow distribution down to 16 meV due to tunable resonant tunneling field emission via localized band states at a nanoprotrusion’s apex and a cutoff at the sharp low-temperature Fermi edge. This is an order of magnitude lower than for conventional field emission electron sources. The self-focusing geometry of the tip leads to emission in an angle of 3.7°, a reduced brightness of 3.8 × 10 8 A/(m 2 srV), and a stability of hours at 4.1 nA beam current and 69 meV energy width. This source will decrease the impact of lens aberration and enable new modes in low-energy electron microscopy, electron energy loss spectroscopy, and high-resolution vibrational spectroscopy.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Evolution of nontrivial Fermi surface features in the band structures of the homologous members Pb 5 Bi 6 Se 14 and Pb 5 Bi 12 Se 23

High-quality single crystals of (PbSe) 5 (Bi 2 Se 3 ) 3m were grown and analyzed by nuclear magnetic resonance (NMR) spectroscopy. We report on 77 Se and 207 Pb NMR shifts and nuclear spin-lattice relaxation measurements in the naturally formed heterostructure homology (PbSe) 5 (Bi 2 Se 3 ) 3m with m = 1 (Pb 5 Bi 6 Se 14 ) and m = 2 (Pb 5 Bi 12 Se 23 ). A distinct site-specific contribution has been detected for both nuclei as a function of temperature, which reveals an electronic changeover from a semiconducting (Pb 5 Bi 6 Se 14 ) to a semimetalliclike (Pb 5 Bi 12 Se 23 ) system with nontrivial band structure features near the Fermi level. The temperature dependences of the relaxation rates are dominated by significant changes in the topology of energy dispersions accompanied with band edges and crossings in the region of the Fermi surface. These results, which interrogate nuclear spin interactions from selected atomic sites, clearly expose the effects of the added Bi 2 Se 3 layer on the crystal and electronic structure of (Pb 5 Bi 12 Se 23 ). These findings provide direct microscopic insight into the unconventional and dual nature of the electronic structure of these homologous thermoelectric and topologically nontrivial compounds.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗