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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 613 records · Page 34
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Improving the short-wave infrared response of strained GeSn/Ge multiple quantum wells by rapid thermal annealing

In this work, the evolution of structural, optical and optoelectronic properties of coherently strained Ge 0.883 Sn 0.117 /Ge multiple quantum wells (MQWs) grown by molecular beam epitaxy under rapid thermal annealing (RTA) is systematically investigated. The MQW structure remains fully-strained state with RTA at 400 °C or below and disrupts at higher annealing temperatures due to Sn segregation and interdiffusion of Ge and Sn atoms. The GeSn well layers exhibit the strongest absorption in 2.0–2.4 μm after annealing at 400 °C and become transparent above 1.8 μm after RTA at 600 °C or beyond due to serve Sn segregation. Owing to improved crystal quality after RTA at 400 °C, the dark current of the fabricated metal-semiconductor-metal photodetector is effectively lowered by more than two times. Additionally, the responsivities at 1.55 and 2.0 μm are improved by 4.15 and 3.78 folds, respectively, compared to those of the as-grown sample. Here, the results can be an insightful guidance for the development of high-performance short-wave infrared photonic devices based on Sn-containing group-IV low-dimensional structures.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Higher-group symmetries and weak gravity conjecture mixing

In four-dimensional axion electrodynamics, a Chern-Simons coupling of the form $θF$ Λ $F$ leads to a higher-group global symmetry between background gauge fields. At the same time, such a Chern-Simons coupling leads to a mixing between the Weak Gravity Conjectures for the axion and the gauge field, so that the charged excitations of a Weak Gravity Conjecture-satisfying axion string will also satisfy the Weak Gravity Conjecture for the gauge field. In this paper, we argue that these higher-group symmetries and this phenomenon of Weak Gravity Conjecture mixing are related to one another. We show that this relationship extends to supergravities in 5, 6, 7, 8, 9, and 10 dimensions, so higher-dimensional supergravity is endowed with precisely the structure needed to ensure consistency with emergent higher-group symmetries and with the Weak Gravity Conjecture. We further argue that a similar mixing of Weak Gravity Conjectures can occur in two-term Chern-Simons theories or in theories with kinetic mixing, though the connection with higher-group symmetries here is more tenuous, and accordingly the constraints on effective field theory are not as sharp.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Crystalline-symmetry-protected Majorana modes in coupled quantum dots

We propose a minimalist architecture for achieving various crystalline-symmetry-protected Majorana modes in an array of coupled quantum dots. Our framework is motivated by the recent experimental demonstrations of two-site and three-site artificial Kitaev chains in a similar setup. We find that introducing a π-phase domain wall in the Kitaev chain leads to a pair of mirror-protected Majorana zero modes located at or near the junction. Joining two π junctions into a closed loop, we can simulate two distinct classes of two-dimensional higher-order topological superconducting phases, both carrying symmetry-protected Majorana modes around the sample corners. As an extension of the π junction, we further consider a general vertex structure where n Kitaev chains meet, i.e., a Kitaev n vertex. We prove that such an n vertex, if respecting a dihedral symmetry group D n , necessarily carries n vertex-bound Majorana modes protected by the D n symmetry. Resilience of the junction and vertex Majorana bound states against disorder and correlation effects is also discussed. Our architecture paves the way for designing, constructing, and exploring a wide variety of artificial topological crystalline phases in quantum-dot experiments.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Protein–Ligand Binding Free-Energy Calculations with ARROW–A Purely First-Principles Parameterized Polarizable Force Field

Protein–ligand binding free-energy calculations using molecular dynamics (MD) simulations have emerged as a powerful tool for in silico drug design. Here, we present results obtained with the ARROW force field (FF)–a multipolar polarizable and physics-based model with all parameters fitted entirely to high-level ab initio quantum mechanical (QM) calculations. ARROW has already proven its ability to determine solvation free energy of arbitrary neutral compounds with unprecedented accuracy. The ARROW FF parameterization is now extended to include coverage of all amino acids including charged groups, allowing molecular simulations of a series of protein–ligand systems and prediction of their relative binding free energies. We ensure adequate sampling by applying a novel technique that is based on coupling the Hamiltonian Replica exchange (HREX) with a conformation reservoir generated via potential softening and nonequilibrium MD. ARROW provides predictions with near chemical accuracy (mean absolute error of ~0.5 kcal/mol) for two of the three protein systems studied here (MCL1 and Thrombin). The third protein system (CDK2) reveals the difficulty in accurately describing dimer interaction energies involving polar and charged species. Overall, for all of the three protein systems studied here, ARROW FF predicts relative binding free energies of ligands with a similar accuracy level as leading nonpolarizable force fields.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Diabatic Valence-Hole States in the C 2 Molecule: “Putting Humpty Dumpty Together Again”

Despite the long history of spectroscopic studies of the C$_2$ molecule, fundamental questions about its chemical bonding are still being hotly debated. The complex electronic structure of C$_2$ is a consequence of its dense manifold of near-degenerate, low-lying electronic states. A global multi-state diabatic model is proposed here to disentangle the numerous configuration interactions within four symmetry manifolds of C$_2$ ($^{1}\Pi_g$, $^{3}\Pi_g$, $^{1}\Sigma_u^+$, and $^{3}\Sigma_u^+$). The key concept of our model is the existence of two "valence-hole" configurations, $2\sigma_g^22\sigma_u^11\pi_{u}^33\sigma_g^2$ for $^{1,3}\Pi_g$ states and $2\sigma_g^22\sigma_u^11\pi_{u}^43\sigma_g^1$ for $^{1,3}\Sigma_u^+$ states that derive from $3\sigma_g\leftarrow2\sigma_u$ electron promotion. The lowest-energy state from each of the four C$_2$ symmetry species is dominated by this type of valence-hole configuration at its equilibrium internuclear separation. Finally, as a result of their large binding energy (nominal bond order of 3) and correlation with the 2s$^2$2p$^2$+2s2p$^3$ separated-atom configurations, the presence of these valence-hole configurations has a profound impact on the $global$ electronic structure and unimolecular dynamics of C$_2$.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Minimization of Disorder as a Key Design Principle for Natural Sizes of Light Harvesting 2 Complexes

The light harvesting 2 (LH2) complex of purple bacteria has excellent energy conversion efficiency. Clarifying the design principle behind such efficiency at the atomistic level is crucial for understanding its structure–function relationship and can be utilized for the design of artificial light harvesting systems. To this end, we conducted comprehensive computational investigation of the dynamical and statistical nature of electronic excited states of pigment molecules in a natural LH2 complex with 9-fold symmetry and its two non-natural in silico analogues with 6- and 12-fold symmetries. To ensure reliable and efficient all-atomistic molecular dynamics simulations, we combined a well established interpolation approach for the construction of the potential energy surface with a neural network machine learning approach. Outcomes of these calculations clarify that non-natural forms of LH2-type complexes have significantly larger quasistatic disorder than those for the natural one. In addition, non-natural systems have more disruptions of the hydrogen bonding, underscoring its crucial role for reducing the disorder. On the other hand, local environmental dynamics are relatively insensitive to the structural changes although there is moderate enhancement in the anharmonic or interatomic components for the synthetic ones. These findings based on all-atomistic simulations provide direct computational evidence that the structure and sizes of natural LH2 complexes are designed to minimize the energetic disorder. We analyze quantitative implications of these for the energy transferring capability of the LH2 complex.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Iridium Corroles Exhibit Weak Near-Infrared Phosphorescence but Efficiently Sensitize Singlet Oxygen Formation

Six-coordinate iridium(III) triarylcorrole derivatives, Ir[T p XPC)]L 2 , where T p XPC = tris( para -X-phenyl)corrole (X = CF 3 , H, Me, and OCH 3 ) and L = pyridine (py), trimethylamine (tma), isoquinoline (isoq), 4-dimethylaminopyridine (dmap), and 4-picolinic acid (4pa), have been examined, with a view to identifying axial ligands most conducive to near-infrared phosphorescence. Disappointingly, the phosphorescence quantum yield invariably turned out to be very low, about 0.02 – 0.04% at ambient temperature, with about a two-fold increase at 77 K. Phosphorescence decay times were found to be around ~5 µs at 295 K and ~10 µs at 77 K. Fortunately, two of the Ir[T p CF 3 PC)]L 2 derivatives, which were tested for their ability to sensitize singlet oxygen formation, were found to do so efficiently with quantum yields Φ( 1 O 2 ) = 0.71 and 0.38 for L = py and 4pa, respectively. Iridium corroles thus may hold promise as photosensitizers in photodynamic therapy (PDT). The possibility of varying the axial ligand and of attaching biotargeting groups at the axial positions makes iridium corroles particularly exciting as PDT drug candidates.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Large magnetoresistance and quantum oscillations observed in superconducting β -IrSn 4

Diverse quantum phenomena have been observed in TSn 4 transition metal (T) stannides, including superconductivity, nontrivial topology, and large magnetoresistance (MR) at low temperatures. Here, we report the experimental and theoretical investigation of tetragonal β-IrSn 4 (space group I 4 1 /acd) with the lattice parameters a = 6.362(3) Å and c = 22.723(0) Å. The temperature dependence of the electrical resistivity indicates that β-IrSn 4 is a good metal with Fermi-liquid behavior above the superconducting transition at T c ∼ 0.7 K. Magnetic susceptibility measurements indicate it is non-magnetic. However, positive transverse MR with linear field dependence is observed. At T= 2 K and Μ 0 H = 14 T, the MR reaches 700% without sign of saturation. Shubnikov–de Haas oscillations are observed from proximity detector oscillator measurements up to 60 T. We experimentally extract several frequencies, and through comparison to first-principles calculations, identify corresponding electronic bands. For H // c, two strong oscillations, F 1 ≈ 109 and F 2 ≈ 302 T, allow us to determine effective masses 0.266m 0 and 0.300m 0 (m 0 is the free-electron mass), respectively. The topology of these bands is discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Lepton flavor violation by three units

The conservation of lepton flavor is a prediction of the Standard Model and is still an excellent approximate symmetry despite our observation of neutrino oscillations. Lepton flavor violation by one or two units has been discussed for decades, with several dedicated experiments exploring the vast model landscape but no discoveries so far. Here, we explore operators and processes that violate at least one lepton flavor by three units and identify testable signatures. In the Standard Model effective field theory, such operators already arise at mass dimension 7 and can be tested through their contributions to Michel parameters in leptonic decays. True neutrinoless charged-lepton flavor violation arises at mass dimension 10 and can realistically only be seen in the tau decay channels 𝜏 → $𝑒⁢𝑒⁢𝑒⁢\bar{𝜇}⁢\bar{𝜇}$ or 𝜏 → $𝜇⁢𝜇⁢𝜇\bar{𝑒}\bar{𝑒}$, for example in Belle II. Testable rates for these tau decays require light new particles and subsequently predict an avalanche of remarkably clean but so-far unconstrained collider signatures.

Feynman diagrams↗
DOE OSTI2025

Purcell-Enhanced Emissions from Diamond Color Centers in Slow Light Photonic Crystal Waveguides

Diamond color centers are promising candidates for optically addressable quantum memories, which motivates the development of efficient photonic interfaces, often using nanophotonic cavities with narrow spectral line widths and small mode volumes. However, they require perfect spectral and spatial overlap between the cavity mode and quantum emitter, which is challenging. This is especially true for solid-state quantum emitters that are often randomly positioned and suffer from inhomogeneous broadening. Another approach to enhance light-matter interaction across large optical bandwidths and areas is using slow light waveguides. Here, in this study, we demonstrate diamond slow light photonic crystal (PhC) waveguides optically coupled to embedded silicon-vacancy (SiV) color centers. We use the recently developed thin-film diamond approach to fabricate fully suspended two-dimensional PhC waveguides. We demonstrate waveguide modes with high group indices up to 70 and observe Purcell-enhanced emissions of the SiVs. Our approach represents a practical diamond platform for robust spin-photon interfaces with color centers.

2D photonic crystal waveguide↗
DOE OSTI2024

Classical and quantum computing of shear viscosity for ( 2 + 1 ) D SU(2) gauge theory

We perform a nonperturbative calculation of the shear viscosity for ( 2 + 1 )-dimensional SU(2) gauge theory by using the lattice Hamiltonian formulation. The retarded Green’s function of the stress-energy tensor is calculated from real time evolution via exact diagonalization of the lattice Hamiltonian with a local Hilbert space truncation, and the shear viscosity is obtained via the Kubo formula. When taking the continuum limit, we account for the renormalization group flow of the coupling but no additional operator renormalization. We find the ratio of the shear viscosity and the entropy density η s is consistent with a well-known holographic result 1 4 π at several temperatures on a 4 × 4 honeycomb lattice with the local electric representation truncated at j max = 1 2 . We also find the ratio of the spectral function and frequency ρ x y ( ω ) ω exhibits a peak structure when the frequency is small. Both the exact diagonalization method and simple matrix product state classical simulation method beyond j max = 1 2 on bigger lattices require exponentially growing resources. So we develop a quantum computing method to calculate the retarded Green’s function and analyze various systematics of the calculation including j max truncation and finite size effects, Trotter errors and the thermal state preparation efficiency. Our thermal state preparation method still requires resources that grow exponentially with the lattice size, but with a very small prefactor at high temperature. We test our quantum circuit on both the Quantinuum emulator and the IBM simulator for a small lattice and obtain results consistent with the classical computing ones. Published by the American Physical Society 2024

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Inverse Design of Ultralow Lattice Thermal Conductivity Materials via Materials Database Screening of Lone Pair Cation Coordination Environment

The presence of lone pair (LP) electrons is strongly associated with the disruption of lattice heat transport, which is a critical component of strategies to achieve efficient thermoelectric energy conversion. By exploiting an empirical relationship between lattice thermal conductivity, κ L , and the bond angles of pnictogen group LP cation coordination environments, we develop an inverse design strategy based on a materials database screening to identify chalcogenide materials with ultralow κ L for thermoelectrics. Screening the ~635 000 real and hypothetical inorganic crystals of the Open Quantum Materials Database based on the constituent elements, nominal electron counting, LP cation coordination environment, and synthesizability, we identify 189 compounds expected to exhibit ultralow κ L . As a validation, we explicitly compute the lattice dynamical properties of two of the compounds (Cu 2 AgBiPbS 4 and MnTl 2 As 2 S 5 ) using first-principles calculations and successfully find both achieve ultralow κ L values at room temperature of ~0.3-0.4 W/(m·K) corresponding to the amorphous limit. Furthermore, our data-driven approach provides promising candidates for thermoelectric materials and opens new avenues for the design of phononic properties of materials.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Nature of quantum spin liquids of the S = 1 2 Heisenberg antiferromagnet on the triangular lattice: A parallel DMRG study

Here we study the ground-state properties of the quantum spin liquid (QSL) phases of the spin-1/2 antiferromagnetic Heisenberg model on the triangular lattice with nearest- (J 1 ), next-nearest- (J 2 ), and third-neighbor (J 3 ) interactions by using density-matrix renormalization group (DMRG) method. By combining parallel DMRG with SU(2) spin rotational symmetry, we are able to obtain accurate results on large cylinders with length up to L x =48 and circumference L y =6–12. Our results suggest that the QSL phase of the J 1 -J 2 Heisenberg model is gapped which is characterized by the absence of gapless mode, short-range spin-spin and dimer-dimer correlations. In the presence of J 3 interaction, we find that a new critical QSL with a single gapless mode emerges. While both spin-spin and scalar chiral-chiral correlations are short-ranged, dimer-dimer correlations are quasi-long-ranged which decays as a power-law at long distances.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Relativistic collapse of the classical triple bond in the CBi − molecular ion

The conventional framework for chemical bonding between main-group elements involves separate σ and π orbitals to describe multiple bonds. However, relativistic effects mix these orbitals in molecules containing heavy elements through spin–orbit coupling, leaving the total angular-momentum projection (ω) as the only good quantum number. Direct experimental evidence that relativistic effects change the σ-π bonding framework has remained elusive. Here, we probe the carbon-bismuth triple bond in the CBi − anion using high-resolution cryogenic photoelectron spectroscopy, coupled with relativistic four-component Dirac-Coulomb coupled-cluster calculations. Furthermore, even though the CBi − anion is isovalent to the well-known CN − species, we demonstrate that the traditional σ + 2π triple-bond picture collapses into a pure π-like |ω| = 3/2 and two |ω| = 1/2 Kramers pairs containing substantial σ/π mixing.

Kahraman, Deniz [Brown University, Providence, RI ↗
DOE OSTI2021

Synthesis and anisotropic magnetism in quantum spin liquid candidates A YbSe 2 ( A = K and Rb)

The quantum spin liquid (QSL) state in rare-earth triangular lattices has attracted much attention recently due to its potential application in quantum computing and communication. Here, we report the single-crystal growth synthesis, crystal structure characterizations, and magnetic properties of AYbSe 2 (A = K and Rb) compounds. The x-ray diffraction analysis shows that AYbSe 2 (A = K and Rb) crystallizes in a trigonal space group, R-3m (No. 166) with Z = 3. AYbSe 2 possesses a two-dimensional (2D) Yb–Se–Yb layered structure formed by edged-shared YbSe 6 octahedra. The magnetic properties are highly anisotropic for both title compounds, and no long-range order is found down to 0.4 K, revealing the possible QSL ground state in these compounds. The isothermal magnetization exhibits a one-third magnetization plateau when the magnetic fields are applied in the ab-plane. Heat capacity is performed along both ab-plane and c axis and features the characteristic dome for triangular magnetic lattice compounds as a function of magnetic fields. Due to the change in the interlayer and intralayer distance of Yb 3+ , the dome shifts to low fields from KYbSe 2 to RbYbSe 2 . All these results indicate that the AYbSe 2 family presents unique frustrated magnetism close to the possible QSL and noncollinear spin states.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Quantum Joule expansion of one-dimensional systems

Here, we investigate the Joule expansion of nonintegrable quantum systems that contain bosons or spinless fermions in one-dimensional lattices. A barrier initially confines the particles to be in half of the system in a thermal state described by the canonical ensemble and is removed at time t = 0. We investigate the properties of the time-evolved density matrix, the diagonal ensemble density matrix, and the corresponding canonical ensemble density matrix with an effective temperature determined by the total energy conservation using exact diagonalization. The weights for the diagonal ensemble and the canonical ensemble match well for high initial temperatures that correspond to negative effective final temperatures after the expansion. At long times after the barrier is removed, the time-evolved Rényi entropy of subsystems bigger than half can equilibrate to the thermal entropy with exponentially small fluctuations. The time-evolved reduced density matrix at long times can be approximated by a thermal density matrix for small subsystems. Few-body observables, like the momentum distribution function, can be approximated by a thermal expectation of the canonical ensemble with strongly suppressed fluctuations. The negative effective temperatures for finite systems go to non-negative temperatures in the thermodynamic limit for bosons, but there is a true thermodynamic effect for fermions, which is confirmed by finite-temperature density matrix renormalization group calculations. We propose the Joule expansion as a way to dynamically create negative temperature states for fermion systems with repulsive interactions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Experimental and computational study of polystyrene sulfonate breakdown by a Fenton reaction

Experimental studies and ab initio quantum chemistry calculations were combined to investigate the process by which a Fenton reaction breaks down polystyrene sulfonate. The experimental results show that both molecular weight reduction and loss of aromaticity occur nearly simultaneously, a finding that is supported by the calculations. The results show that more than half of the material is broken down to low molecular weight compounds (< 500 g/mol) with two molar equivalents of H 2 O 2 per styrene monomer. The calculations provide insights into the reaction pathways and indicate that at least two hydroxyl radicals are required to cleave backbone Csingle bondC bonds or to eliminate aromaticity. The calculations also show that, of the aromatic carbons, hydroxyl radical is most likely to add to the carbon bonded to sulfur. This finding explains the loss of hydrogen sulfite anion early in the process and also the efficient reduction of Fe(III) to Fe(II) through semiquinone formation. Taken together the experimental and computational results indicate that the reaction is very efficient and that very little H 2 O 2 is lost to unproductive reactions. In conclusion, this high efficiency is attributed to the close association of Fe atoms with the sulfonate group such that hydroxyl radicals are generated near the polymer chains.

36 MATERIALS SCIENCE↗
DOE OSTI2020

A zeroth-order active-space frozen-orbital embedding scheme for multireference calculations

Multireference computations of large-scale chemical systems are typically limited by the computational cost of quantum chemistry methods. In this work, we develop a zeroth-order active space embedding theory [ASET(0)], a simple and automatic approach for embedding any multireference dynamical correlation method based on a frozen-orbital treatment of the environment. ASET(0) is combined with the second-order multireference driven similarity renormalization group and tested on several benchmark problems, including the excitation energy of 1-octene and bond-breaking in ethane and pentyldiazene. Finally, we apply ASET(0) to study the singlet–triplet gap of p-benzyne and 9,10-anthracyne diradicals adsorbed on a NaCl surface. Our results show that despite its simplicity, ASET(0) is a powerful and sufficiently accurate embedding scheme applicable when the coupling between the fragment and the environment is in the weak to medium regime.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗