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DOE OSTI2021

Light–matter interaction of a molecule in a dissipative cavity from first principles

Cavity-mediated light–matter coupling can dramatically alter opto-electronic and physico-chemical properties of a molecule. Ab initio theoretical predictions of these systems need to combine non-perturbative, many-body electronic structure theory-based methods with cavity quantum electrodynamics and theories of open-quantum systems. Here, we generalize quantum-electrodynamical density functional theory to account for dissipative dynamics of the cavity and describe coupled cavity–single molecule interactions in the weak-to-strong-coupling regimes. Specifically, to establish this generalized technique, we study excited-state dynamics and spectral responses of benzene and toluene under weak-to-strong light–matter coupling. By tuning the coupling, we achieve cavity-mediated energy transfer between electronically excited states. This generalized ab initio quantum-electrodynamical density functional theory treatment can be naturally extended to describe cavity-mediated interactions in arbitrary electromagnetic environments, accessing correlated light–matter observables and thereby closing the gap between electronic structure theory, quantum optics, and nanophotonics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2015

Dark-matter QCD-axion searches

In the late 20th century, cosmology became a precision science. At the beginning of the next century, the parameters describing how our universe evolved from the Big Bang are generally known to a few percent. One key parameter is the total mass density of the universe. Normal matter constitutes only a small fraction of the total mass density. Observations suggest this additional mass, the dark matter, is cold (that is, moving nonrelativistically in the early universe) and interacts feebly if at all with normal matter and radiation. There’s no known such elementary particle, so the strong presumption is the dark matter consists of particle relics of a new kind left over from the Big Bang. One of the most important questions in science is the nature of this dark matter. One attractive particle dark-matter candidate is the axion. The axion is a hypothetical elementary particle arising in a simple and elegant extension to the standard model of particle physics that nulls otherwise observable CP-violating effects (where CP is the product of charge reversal C and parity inversion P) in quantum chromo dynamics (QCD). A light axion of mass 10 -(6–3) eV (the invisible axion) would couple extraordinarily weakly to normal matter and radiation and would therefore be extremely difficult to detect in the laboratory. But, such an axion is a compelling dark-matter candidate and is therefore a target of a number of searches. Compared with other particle dark-matter candidates, the plausible range of axion dark-matter couplings and masses is narrowly constrained. This focused search range allows for definitive searches, where a nonobservation would seriously impugn the dark-matter QCD-axion hypothesis. Axion searches use a wide range of technologies, and the experiment sensitivities are now reaching likely dark-matter axion couplings and masses. Our paper is a selective overview of the current generation of sensitive axion searches. Finally, not all techniques and experiments are discussed, but I hope to give a sense of the current experimental landscape of the search for dark-matter axions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2015

Impact of nonadiabatic charge transfer on the rate of redox chemistry of carbon oxides on rutile TiO2 (110) surface

We present the results of a density functional theory (DFT) within the LDA+U approximation on large models of partially reduced TiO2 (110) rutile surface to investigate the nature of charge transfer and the role of non-adiabatic effects on three prototypical redox reactions: (i) O2 adsorption (ii) CO oxidation and (iii) CO2 reduction. Charge-constrained DFT (cDFT) is used to estimate kinetic parameters for a Marcus theory rate law that accounts for adiabatic coupling effects on reaction rates. We find that for O2 adsorption, the coupling between adiabatic states is strong, leading to fast charge transfer rates. The lowest energy structures at high coverage consist of two chemisorbed O2-, one adsorbed at a VO site and the other adsorbed at an adjacent Ti5C site. For CO oxidation, however, all reactions are kinetically hindered on the ground state due to the weak adiabatic coupling at the state crossing, such that one has to overcome two kinetically unfavorable charge transfer events to drive the process (non-adiabatically) on the thermal ground state. The process can be driven by photochemical means but would result in an adsorbed radical [OCOO-] intermediate species. Similarly, CO2 reduction also proceeds via a non-adiabatic charge transfer to form an adsorbed CO2- species followed by a second non-adiabatic charge transfer to produce CO. Our analysis provides important computational guidelines for modeling these types of processes. We thank Z. Dohnalek, M. Hendersen, G. Kimmel, H. Metieu, and N. Petrik for invaluable discussions. This work was supported by the US Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences & Biosciences and performed at the Pacific Northwest National Laboratory (PNNL). PNNL is a multi-program national laboratory operated for DOE by Battelle. Computational resources were provided at W. R. Wiley Environmental Molecular Science Laboratory (EMSL), a national scientific user facility sponsored by the Department of Energy’s Office of Biological and Environmental Research located at PNNL and the National Energy Research Scientific Computing Center (NERSC) at Lawrence Berkeley National Laboratory.

charge transfer↗

DOE OSTI2018

Unified phase diagram of antiferromagnetic SU( N ) spin ladders

Motivated by near-term experiments with ultracold alkaline-earth atoms confined to optical lattices, we establish numerically and analytically the phase diagram of two-leg SU ( N ) spin ladders. Two-leg ladders provide a rich and highly nontrivial extension of the single chain case on the way towards the relatively little explored two-dimensional situation. Focusing on the experimentally relevant limit of one fermion per site, antiferromagnetic exchange interactions, and 2 ≤ N ≤ 6, we show that the phase diagrams as a function of the interchain (rung) to intrachain (leg) coupling ratio, J ⊥ /J ∥ , strongly differ for even versus odd N. For even N = 4 and 6, we demonstrate that the phase diagram consists of a single valence bond crystal (VBC) with a spatial period of N/2 rungs. For odd N = 3 and 5, we find surprisingly rich phase diagrams exhibiting three distinct phases. For weak rung coupling, we obtain a VBC with a spatial period of N rungs, whereas for strong coupling we obtain a critical phase related to the case of a single chain. In addition, we encounter intermediate phases for odd N, albeit of a different nature for N = 3 as compared to N = 5. For N = 3, we find a novel gapless intermediate phase with J ⊥ -dependent incommensurate spatial fluctuations in a sizeable region of the phase diagram. For N = 5 , there are strong indications for a narrow potentially gapped intermediate phase, whose nature is not entirely clear. Lastly, our results are based on (i) field theoretical techniques, (ii) qualitative symmetry considerations, and (iii) large-scale density matrix renormalization group (DMRG) simulations keeping beyond a million of states by fully exploiting and thus preserving the SU (N) symmetry.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2020

Weak-field induced nonmagnetic state in a Co-based honeycomb

Layered honeycomb magnets are of interest as potential realizations of the Kitaev quantum spin liquid (KQSL), a quantum state with long-range spin entanglement and an exactly solvable Hamiltonian. Conventional magnetically ordered states are present for all currently known candidate materials, however, because non-Kitaev terms in the Hamiltonians obscure the Kitaev physics. Current experimental studies of the KQSL are focused on 4 d or 5 d transition metal–based honeycombs, in which strong spin-orbit coupling can be expected, yielding Kitaev interaction that dominates in an applied magnetic field. In contrast, for 3 d -based layered honeycomb magnets, spin-orbit coupling is weak, and thus, Kitaev physics should be substantially less accessible. Here, we report our studies on BaCo 2 (AsO 4 ) 2 , for which we find that the magnetic order associated with the non-Kitaev interactions can be fully suppressed by a relatively low magnetic field, yielding a nonmagnetic material and implying the presence of strong magnetic frustration and weak non-Kitaev interactions.

Science & Technology - Other Topics↗

DOE OSTI2014

Short-range correlations control the G/K and Poisson ratios of amorphous solids and metallic glasses

The bulk modulus of many amorphous materials, such as metallic glasses, behaves nearly in agreement with the assumption of affine deformation, namely that the atoms are displaced just by the amount prescribed by the applied strain. In contrast, the shear modulus behaves as for nonaffine deformations, with additional displacements due to the structural disorder which induce a marked material softening to shear. The consequence is an anomalously large ratio of the bulk modulus to the shear modulus for disordered materials characterized by dense atomic packing, but not for random networks with point atoms. We explain this phenomenon with a microscopic derivation of the elastic moduli of amorphous solids accounting for the interplay of nonaffinity and short-range particle correlations due to excluded volume. Short-range order is responsible for a reduction of the nonaffinity which is much stronger under compression, where the geometric coupling between nonaffinity and the deformation field is strong, whilst under shear this coupling is weak. Predictions of the Poisson ratio based on this model allow us to rationalize the trends as a function of coordination and atomic packing observed with many amorphous materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2017

Towards a framework for the assessment of saltwater intrusion in coastal aquifers

Saltwater intrusion (SWI) represents a threat to coastal aquifers worldwide by rendering groundwater quality not viable for its intended purposes. Therefore, understanding SWI impacts is indispensable for informed decision-making on aquifer management. Despite advances in methods to assess the impact of SWI, it remains challenging to select appropriate methods that are effective, timely, and affordable under the influence of a range of factors including aquifer characteristics, hydro-geochemical dynamics, shoreline geomorphology, biochemical reactions, and data availability among others. This study examines commonly used methods that assess the impact of SWI towards the development of an assessment framework in coastal aquifers underlying densely populated urban areas. The methods were selected using complexity-functionality criteria and then tested at a pilot aquifer by coupling Strengths, Weaknesses, Opportunities and Threats (SWOT) and Multi-Attribute Decision Making (MADM) analyses to evaluate the effectiveness of the methods and identify elements of the framework. The framework proved functional in synthesizing parametric results, assessing the dynamics of SWI and quantifying its potential impact, as well as providing an effective platform for informed impact assessment and planning for sustainable exploitation of coastal aquifers. - Highlights: •Assessing hydrogeochemical indices and geostatistical analysis to evaluate SWI •Coupling SWOT and MADM analysis to evaluate alternative SWI assessment methods •Developing an impact assessment framework for SWI in coastal aquifers •Testing of SWI framework in a heterogeneous aquifer along the Eastern Mediterranean.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2011

Lifetime Measurements of Tagged Exotic- and Unbound Nuclear States

A new Differential Plunger device for measuring pico-second lifetimes of Unbound Nuclear States (DPUNS) is being built at The University of Manchester. DPUNS has been designed to work with alpha-, beta- and isomer-tagging methods using the existing JUROGAM II--RITU--GREAT infrastructure at the University of Jyvaskyla, Finland. The importance of proton emission from nuclei is that it provides valuable nuclear-structure information as direct input to nuclear models beyond the drip line. New experimental data beyond the drip line can provide new extensions to these models especially with the possible coupling of weakly bound and unbound states to the continuum. The results of the first experiments to measure lifetimes of unbound nuclear states with this method was discussed along with possible future experiments which can be addressed with DPUNS using proton-, isomer- and alpha-tagging.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2014

Broadband asymmetric acoustic transmission by a plate with quasi-periodic surface ridges

In this paper, an acoustic system with broadband asymmetric transmission is designed and fabricated, which consists of a water-immersed aluminum plate engraved with quasi-periodically-patterned ridges on single surface. It demonstrates that when the acoustic waves are launched into the system from the structured side, they can couple into the Lamb modes in the plate efficiently and attain a high transmission; on the contrary, when the waves are incident from the opposite flat side, the coupling is weak, and the transmission is low. Superior to systems with periodic patterning, this quasi-periodically-patterned system has a broad working frequency range due to the collective contributions from the multiple diffractions specific to the structure.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2018

Magnetic excitations of the Cu 2 + quantum spin chain in Sr 3 CuPtO 6

Here, we report the magnetic excitation spectrum as measured by inelastic neutron scattering for a polycrystalline sample of Sr 3 CuPtO 6 . Modeling the data by the 2+4 spinon contributions to the dynamical susceptibility within the chains, and with interchain coupling treated in the random phase approximation, accounts for the major features of the powder-averaged structure factor. The magnetic excitations broaden considerably as temperature is raised, persisting up to above 100 K and displaying a broad transition as previously seen in the susceptibility data. No spin gap is observed in the dispersive spin excitations at low momentum transfer, which is consistent with the gapless spinon continuum expected from the coordinate Bethe ansatz. However, the temperature dependence of the excitation spectrum gives evidence of some very weak interchain coupling.

1-dimensional spin chains↗

DOE OSTI2021

Noncollinear spin structure with weak ferromagnetism in NbMnP

NbMnP is a metallic material, which consists of the zigzag chains of Mn moments along the b axis. The magnetic susceptibility as well as the resistivity shows an anomaly at 233 K, which indicates an antiferromagnetic phase transition. Our neutron powder diffraction experiment reveals that the magnetic structure is a Q=0 structure and noncollinear with an easy plane anisotropy perpendicular to the b axis, and the a- and c-axis magnetic components align antiferromagnetically and ferromagnetically along the zigzag chain direction, respectively. The ordered moment is 1.2μ B , which is reduced probably due to the itineracy of the Mn moments. A localized picture model suggests that the Q=0 magnetic structure is formed by the frustration among several exchange couplings. A weak ferromagnetic component is also present in the antiferromagnetic phase, which is considered to be caused by a Dzyaloshinskii-Moriya interaction.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS2000

Thermoelectric Magnetohydrodynamic Flow During Crystal Growth with a Moderate or Weak Magnetic Field

This paper treats a steady, axisymmetric melt motion in a cylindrical ampoule with a uniform, axial magnetic field and with an electric current due to a radial temperature variation along the crystal-melt interface, where the values of the absolute thermoelectric power for the crystal and melt are different. The radial component of the thermoelectric current in the melt produces an azimuthal body force, and the axial variation of the centrifugal force due to the azimuthal motion drives a meridional circulation with radial and axial velocities. For moderate magnetic field strengths, the azimuthal velocity and magnetic field produce a radial induced electric field which partially cancels the Seebeck electromotive force in the melt, so that the thermoelectric current and the melt motion are coupled. For weak magnetic fields, the thermoelectric current is decoupled from the melt motion, which is an ordinary hydrodynamic flow driven by a known azimuthal body force. The results show how the flow varies with the strength of the magnetic field and with the magnitude of the temperature variation along the crystal-melt interface. They also define the parameter ranges for which the simpler weak-field decoupled analysis gives accurate predictions.

Khine, Y. Y.↗

DOE OSTI2020

Conversion between triplet pair states is controlled by molecular coupling in pentadithiophene thin films

In singlet fission (SF) the initially formed correlated triplet pair state, 1 (TT), may evolve toward independent triplet excitons or higher spin states of the (TT) species. The latter result is often considered undesirable from a light harvesting perspective but may be attractive for quantum information sciences (QIS) applications, as the final exciton pair can be spin-entangled and magnetically active with relatively long room temperature decoherence times. In this study we use ultrafast transient absorption (TA) and time-resolved electron paramagnetic resonance (TR-EPR) spectroscopy to monitor SF and triplet pair evolution in a series of alkyl silyl-functionalized pentadithiophene (PDT) thin films designed with systematically varying pairwise and long-range molecular interactions between PDT chromophores. The lifetime of the (TT) species varies from 40 ns to 1.5 μs, the latter of which is associated with extremely weak intermolecular coupling, sharp optical spectroscopic features, and complex TR-EPR spectra that are composed of a mixture of triplet and quintet-like features. On the other hand, more tightly coupled films produce broader transient optical spectra but simpler TR-EPR spectra consistent with significant population in 5 (TT) 0 . These distinctions are rationalized through the role of exciton diffusion and predictions of TT state mixing with low exchange coupling J versus pure spin substate population with larger J. The connection between population evolution using electronic and spin spectroscopies enables assignments that provide a more detailed picture of triplet pair evolution than previously presented and provides critical guidance for designing molecular QIS systems based on light-induced spin coherence.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Charge density wave fluctuation driven composite order in layered kagome metals

The newly discovered kagome metals AV 3 Sb 5 (A = K, Rb, Cs) offer an exciting route to study exotic phases arising due to interplay between electronic correlations and topology. Besides superconductivity, these materials exhibit a charge-density wave (CDW) phase occurring at ~ 100 K, whose origin still remains elusive. The robust multi-component 2 × 2 CDW phase in these systems is of great interest due to the presence of an unusually large anomalous Hall effect. In quasi-2D systems with weak inter-layer coupling fluctuation driven exotic phases may appear. In particular in systems with multi-component order parameters fluctuations may lead to establishment of composite order when only products of individual order parameters condense while the individual ones themselves remain disordered. Here we argue that such fluctuation-driven regime of composite CDW order may exist in thin films of kagome metals above the CDW transition temperature. It is suggested that the melting of the Trihexagonal state in the material doped way from the van Hove singularities gives rise to a pseudogap regime where the spectral weight is concentrated in small pockets and most of the original Fermi surface is gapped. Our findings suggest possible presence of exotic phases in the weakly coupled layered kagome metals, more so in the newly synthesized thin films of kagome metals.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2025

Interplay of Nanoscale Strain and Smectic Susceptibility in Kagome Superconductors

Exotic quantum solids can host electronic states that spontaneously break rotational symmetry of the electronic structure, such as electronic nematic phases and unidirectional charge density waves (CDWs). When electrons couple to the lattice, uniaxial strain can be used to anchor and control this electronic directionality. Here, we reveal an unusual impact of strain on unidirectional “smectic” CDW orders in kagome superconductors AV 3⁢ Sb 5 using spectroscopic-imaging scanning tunneling microscopy. We discover local decoupling between the smectic electronic director axis and the direction of anisotropic strain. While the two can generally be aligned along the same direction in regions of a small CDW gap, the tendency for alignment decreases in regions where the CDW gap is the largest. This feature, in turn, suggests nanoscale variations in smectic susceptibility, which we attribute to a combination of local strain and electron correlation strength. Overall, we observe an unusually high decoupling rate between the smectic electronic director of the three-state Potts order and anisotropic strain, revealing weak smectoelastic coupling in the CDW phase of kagome superconductors. This finding is phenomenologically different from the extensively studied nematoelastic coupling in the Ising nematic phase of Ising nematic phase of Fe-based superconductor bulk single crystals, providing a contrasting picture of how strain can control electronic unidirectionality in different families of quantum materials.

Wang, Yidi [Boston College, Chestnut Hill, MA (Uni↗

DOE OSTI2017

Layer-dependent ferromagnetism in a van der Waals crystal down to the monolayer limit

Since the celebrated discovery of graphene, the family of two-dimensional (2D) materials has grown to encompass a broad range of electronic properties. Recent additions include spin-valley coupled semiconductors, Ising superconductors that can be tuned into a quantum metal, possible Mott insulators with tunable charge-density waves, and topological semi-metals with edge transport. Despite this progress, there is still no 2D crystal with intrinsic magnetism, which would be useful for many technologies such as sensing, information, and data storage. Theoretically, magnetic order is prohibited in the 2D isotropic Heisenberg model at finite temperatures by the Mermin-Wagner theorem. However, magnetic anisotropy removes this restriction and enables, for instance, the occurrence of 2D Ising ferromagnetism. Here, we use magneto-optical Kerr effect (MOKE) microscopy to demonstrate that monolayer chromium triiodide (CrI 3 ) is an Ising ferromagnet with out-of-plane spin orientation. Its Curie temperature of 45 K is only slightly lower than the 61 K of the bulk crystal, consistent with a weak interlayer coupling. Moreover, our studies suggest a layer-dependent magnetic phases, showcasing the hallmark thickness dependent physical properties typical of van der Waals crystals. Remarkably, bilayer CrI3 displays suppressed magnetization with a metamagnetic effect, while in trilayer the interlayer ferromagnetism observed in the bulk crystal is restored. Our work creates opportunities for studying magnetism by harnessing the unique features of atomically-thin materials, such as electrical control for realizing magnetoelectronics, and van der Waals engineering for novel interface phenomena.

36 MATERIALS SCIENCE↗

DOE OSTI2019

Electronic Structure Calculations of Oxygen Atom Transport Energetics in the Presence of Screw Dislocations in Tungsten

Plastic flow in body-centered cubic (bcc) alloys is governed by the thermally-activated motion of screw dislocations in close-packed planes. In bcc interstitial solid solutions, solute diffusion can occur at very fast rates owing to low migration energies and solute concentrations. Under mechanical loading, solutes may move on the same or similar time scale as dislocations glide, even at low temperatures, potentially resulting in very rich co-evolution processes that may have important effects in the overall material response. It is therefore important to accurately quantify the coupling between interstitial impurities and dislocations, so that larger-scale models can correctly account for their interactions. In this paper, we use electronic structure calculations to obtain the energetics of oxygen diffusion under stress and its interaction energy with screw dislocation cores in bcc tungsten. We find that oxygen atoms preferentially migrate from tetrahedral to tetrahedral site with an energy of 0.2 eV. This energy couples only weakly to hydrostatic and deviatoric deformations, with activation volumes of less than 0.02 and 0.02 b 3 , respectively. The strongest effect is found for the inelastic interaction between O atoms and screw dislocation cores, which leads to attractive energies between 1.2 and 1.9 eV and sometimes triggers a transformation of the screw dislocation core from an easy core configuration to a hard core configuration.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Light $$Z^\prime $$ and Dirac fermion dark matter in the $$B-L$$ model

Abstract We consider a $$U(1)_{B-L}$$ U ( 1 ) B - L model with a $$Z^\prime $$ Z ′ portal Dirac fermion dark matter (DM) $$\chi $$ χ of low mass which couples very weakly to the $$B - L$$ B - L gauge boson $$Z^\prime $$ Z ′ . An arbitrary $$B-L$$ B - L charge $$Q\ne \pm 1, \pm 3$$ Q ≠ ± 1 , ± 3 of the DM $$\chi $$ χ ensures its stability. Motivated by the sensitivity reach of forthcoming “Lifetime Frontier” experiments, we focus on the $$Z^\prime $$ Z ′ mass, $$m_{Z^\prime }$$ m Z ′ , in the sub-GeV to few GeV range. To evaluate the DM relic abundance, we examine both the freeze-out and freeze-in DM scenarios. For the freeze-out scenario, we show that the observed DM abundance is reproduced near the $$Z^\prime $$ Z ′ resonance, $$m_\chi \simeq m_{Z^\prime }/2$$ m χ ≃ m Z ′ / 2 , where $$m_\chi $$ m χ is the DM mass. For the freeze-in scenario, we focus on $$m_\chi \ll m_{Z^\prime }$$ m χ ≪ m Z ′ . We show that for a fixed value of $$m_{Z^\prime }$$ m Z ′ , $$g_{BL}$$ g BL values roughly scale as 1/ Q to reproduce the observed DM abundance. For various Q values in the range between $$10^{-6}$$ 10 - 6 and $$10^2$$ 10 2 , we show that the gauge coupling values $$g_{BL}$$ g BL needed to reproduce the observed DM abundance lie in the search reach of future planned and/or proposed experiments such as FASER, Belle-II, LDMX, and SHiP. In the freeze-in case, the Q values to realize observable $$g_{BL}$$ g BL values are found to be much smaller than that in the freeze-out case.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗