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At least 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Order fractionalization in a Kitaev-Kondo model

We describe a mechanism for order fractionalization in a two-dimensional Kondo lattice model, in which electrons interact with a gapless spin liquid of Majorana fermions described by the Yao-Lee (YL) model. When the Kondo coupling to the conduction electrons exceeds a critical value, the model develops a superconducting instability into a state with a a spinor order parameter with charge 4 and spin ( = 1 2. The broken symmetry state develops a gapless Majorana Dirac cone in the bulk. By including an appropriate gauge string, we can show that the charge 4, spinorial order develops off-diagonal long range order that allows electrons to coherently tunnel arbitrarily long distances through the spin liquid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Searching for correlations between vibrational spectral features and structural parameters of silicate glass network

Infrared (IR) and Raman spectroscopic features of silicate glasses are usually interpreted based on the analogy with those of smaller molecules, molecular clusters, or crystalline counterparts; this study tests the accuracy and validity of these widely cited peak assignment schemes by comparing vibrational spectral features with bond parameters of the glass network created by molecular dynamics (MD) simulations. A series of sodium silicate glasses with compositions of [Na 2 O] x [Al 2 O 3 ] 2 [SiO 2 ] 98- x with x = 7, 12, 17, and 22 were synthesized and analyzed with IR and Raman. A silica glass substrate and a crystalline quartz were also analyzed for comparison. Glass structures with the same compositions were generated with MD simulations using three types of potentials: fixed partial charge pairwise (Teter), partial diffuse charge potential (MGFF), and bond order-based charge transfer potential (ReaxFF). The comparison of simulated and experimental IR spectra showed that, among these three potentials tested, ReaxFF reproduces the concentration dependence of spectral features closest to the experimentally observed trend. Hence, the bond length and angle distributions as well as Si– Q n species and ring size distributions of silica and sodium silicate glasses were obtained from ReaxFF-MD simulations and further compared with the peak assignment or deconvolution schemes—which have been widely used since 1970s and 1980s—(a) correlation between the IR peak position in the Si–O stretch region (1050-1120 cm -1 ) and the Si–O–Si bond angle; (b) deconvolution of the Raman bands in the Si–O stretch region with the Q n speciation; and (c) assignment of the Raman bands in the 420-600 cm -1 region to the bending modes of (SiO) n rings with different sizes (typically, n = 3-6). The comparisons showed that none of these widely used methods is congruent with the bond parameters or structures of silicate glass networks produced via ReaxFF-MD simulations. This result invokes that the adequacy of these spectral interpretation methods must be questioned. Alternative interpretations are proposed, which are to be tested independently in future studies.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Potential Lifshitz transition at optimal substitution in nematic pnictide Ba 1 x Sr x Ni 2 As 2

BaNi 2 As 2 is a structural analog of the pnictide superconductor BaFe 2 As 2 , which, like the iron-based superconductors, hosts a variety of ordered phases including charge density waves (CDWs), electronic nematicity, and superconductivity. Upon isovalent Sr substitution on the Ba site, the charge and nematic orders are suppressed, followed by a sixfold enhancement of the superconducting transition temperature (T c ). To understand the mechanisms responsible for enhancement of T c , we present high-resolution angle-resolved photoemission spectroscopy (ARPES) measurements of the Ba 1-x Sr x Ni 2 As 2 series, which agree well with our density functional theory (DFT) calculations throughout the substitution range. Analysis of our ARPES-validated DFT results indicates a Lifshitz transition and reasonably nested electron and hole Fermi pockets near optimal substitution where T c is maximum. These nested pockets host Ni d xz /d yz orbital compositions, which we associate with the enhancement of nematic fluctuations, revealing unexpected connections to the iron-pnictide superconductors. This gives credence to a scenario in which nematic fluctuations drive an enhanced T c .

36 MATERIALS SCIENCE↗
DOE OSTI2020

A Modular Integration Design of LCL Circuit Featuring Field Enhancement and Misalignment Tolerance for Wireless EV Charging

One of the major challenges of high-order wireless charging circuit is to reduce the system volume and cost induced by its additional components. Based on an LCL-S circuit, this paper proposes a modular integration design, in which an identical compensation inductor and transmitter are closely coupled. A new compensation method is derived to enable zero phase angle (ZPA) and constant current (CC) output. Identical currents are fed into the same reference terminals of both inductors to enable transmission field enhancement and to eliminate reactive power flow between the inductors. A misalignment tolerant coil is used to improve the output power stability under random parking imperfection. The proposed integration design achieves enhanced transmission capacity. Experiments are carried out to verify the proposed design.

Zhang, Pengcheng↗
DOE OSTI2022

Orders of vanishing and U(1) charges in F-theory

Many interesting questions about F-theory models, including several concerning the F-theory swampland, involve massless matter charged under U(1) gauge symmetries. It is therefore important to better understand the geometric properties of F-theory models realizing various U(1) charges. We propose that, for F-theory models described by elliptic fibrations in Weierstrass form, the U(1) charge of light matter is encoded in the orders of vanishing of the section components corresponding to the U(1) gauge symmetry. We give specific equations relating the U(1) charges to the orders of vanishing that seem to hold for both U(1)-charged singlets and for matter additionally charged under a simply-laced nonabelian gauge algebra. Our formulas correctly describe properties of F-theory models in the prior literature, and we give an argument that they should describe the orders of vanishing for arbitrarily high U(1) charges. They also resemble formulas for the p-adic valuations of elliptic divisibility sequences developed by Stange. These proposals could serve as a U(1) analogue of the Katz-Vafa method, allowing one to determine U(1) charges without resolution. Additionally, they predict geometric information about F-theory models with general U(1) charges, which may be useful for exploring the F-theory landscape and swampland.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Intertwined charge, spin, and pairing orders in doped iron ladders

Motivated by recent experimental progress on iron-based ladder compounds, we study the doped two-orbital Hubbard model for the two-leg ladder BaFe2S3. The model is constructed by using ab initio hopping parameters and the ground state properties are investigated using the density matrix renormalization group method. We show that the (π,0) magnetic ordering at half filling, with ferromagnetic rungs and antiferromagnetic legs, becomes incommensurate upon hole doping. Moreover, depending on the strength of the Hubbard U coupling, other magnetic patterns, such as (0,π), are also stabilized. We found that the binding energy for two holes becomes negative for intermediate Hubbard interaction strength, indicating hole pairing. Due to the crystal-field split among orbitals, the holes primarily reside in one orbital, with the other one remaining half filled. This resembles orbital selective Mott states. The formation of tight hole pairs continues with increasing hole density, as long as the magnetic order remains antiferromagnetic in one direction. The study of pair-pair correlations indicates the dominance of the intraorbital spin-singlet channel, as opposed to other pairing channels. Although in a range of hole doping pairing correlations decay slowly, our results can also be interpreted as corresponding to a charge density wave made of pairs, a precursor of eventual superconductivity after interladder couplings are included. Such a scenario of intertwined orders has been extensively discussed before in the cuprates, and our results suggest a similar physics could exist in ladder iron-based superconductors. Finally, we also show that a robust Hund's coupling is needed for pairing to occur.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

New proxies for second-order cumulants of conserved charges in heavy-ion collisions within the EPOS4 framework

Proxies for cumulants of baryon number 𝐵, electric charge 𝑄, and strangeness 𝑆 are usually measured in heavy-ion collisions via moments of net-number distribution of given hadronic species. Since these cumulants of conserved charges are expected to be sensitive to the existence of a critical point in the phase diagram of nuclear matter, it is crucial to ensure that the proxies used as substitutes are as close to them as possible. Hence, we use the EPOS 4 framework to generate Au + Au collisions at several collision energies of the BNL Relativistic Heavy Ion Collider beam energy scan. We compute second-order net cumulants of 𝜋, 𝐾, and 𝑝, for which experimental data have been published as well as the corresponding conserved charge cumulants. We then compare them with proxies, defined in previous lattice QCD and hadron resonance gas model studies, which are shown to reproduce more accurately their associated conserved charge cumulants. We investigate the impact of hadronic rescatterings occurring in the late evolution of the system on these quantities, as well as the amount of signal actually originating from the bulk medium which endures a phase transition.

Physics↗
DOE OSTI2024

Accelerating particle-in-cell kinetic plasma simulations via reduced-order modeling of space-charge dynamics using dynamic mode decomposition

We present a data-driven reduced-order modeling of the space-charge dynamics for electromagnetic particle-in-cell (EMPIC) plasma simulations based on dynamic mode decomposition (DMD). The dynamics of the charged particles in kinetic plasma simulations such as EMPIC is manifested through the plasma current density defined along the edges of the spatial mesh. We showcase the efficacy of DMD in modeling the time evolution of current density through a low-dimensional feature space. Not only do such DMD based predictive reduced-order models help accelerate EMPIC simulations, they also have the potential to facilitate investigative analysis and control applications. Here, we demonstrate the proposed DMD-EMPIC scheme for reduced-order modeling of current density and speedup in EMPIC simulations involving electron beam under the influence of magnetic field, virtual cathode oscillations, and backward wave oscillator.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Chemical Control of Spin‐Orbit Coupling and Charge Transfer in Vacancy‐Ordered Ruthenium(IV) Halide Perovskites

Abstract Vacancy‐ordered double perovskites are attracting significant attention due to their chemical diversity and interesting optoelectronic properties. With a view to understanding both the optical and magnetic properties of these compounds, two series of Ru IV halides are presented; A 2 RuCl 6 and A 2 RuBr 6 , where A is K, NH 4 , Rb or Cs. We show that the optical properties and spin‐orbit coupling (SOC) behavior can be tuned through changing the A cation and the halide. Within a series, the energy of the ligand‐to‐metal charge transfer increases as the unit cell expands with the larger A cation, and the band gaps are higher for the respective chlorides than for the bromides. The magnetic moments of the systems are temperature dependent due to a non‐magnetic ground state with J eff =0 caused by SOC. Ru‐ X covalency, and consequently, the delocalization of metal d ‐electrons, result in systematic trends of the SOC constants due to variations in the A cation and the halide anion.

Vishnoi, Pratap↗
DOE OSTI2021

Multiple Charge Density Waves and Superconductivity Nucleation at Antiphase Domain Walls in the Nematic Pnictide Ba 1– x Sr x Ni 2 As 2

How superconductivity interacts with charge or nematic order is one of the great unresolved issues at the center of research in quantum materials. Ba 1– x Sr x Ni 2 As 2 (BSNA) is a charge ordered pnictide superconductor recently shown to exhibit a sixfold enhancement of superconductivity due to nematic fluctuations near a quantum phase transition (at $x_c$ = 0.7). The superconductivity is, however, anomalous, with the resistive transition for $0.4 < x < x_c$ occurring at a higher temperature than the specific heat anomaly. Here, using x-ray scattering, we discovered a new charge density wave (CDW) in BSNA in this composition range. The CDWis commensurate with a period of two lattice parameters, and is distinct from the two CDWs previously reported in this material. We argue that the anomalous transport behavior arises from heterogeneous superconductivity nucleating at antiphase domain walls in this CDW. We also present new data on the incommensurate CDW, previously identified as being unidirectional, showing that it is a rotationally symmetric “4$\textit{Q}$” state with $C_4$ symmetry. Our study establishes BSNA as a rare material containing three distinct CDWs, and an exciting test bed for studying coupling between CDW, nematic, and SC orders.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Charge transport and antiferromagnetic ordering in nitroxide radical crystals

Nonconjugated radical polymers and small molecules are employed as functional materials in organic electronic devices. Furthermore, the unpaired electrons on these materials have permanent magnetic moments, making these materials promising candidates for organic magnets. Through molecular design, strong antiferromagnetic and ferromagnetic ordering have been achieved in conjugated materials. However, the magnetic properties of nonconjugated radical polymers have only shown weak magnetic interactions among the open-shell sites due to the large mean separation between radicals in typical materials. Here, we have designed, synthesized, and crystalized two open-shell molecules that used molecular engineering to control the assembly of the open-shell sites into a strong antiferromagnetically ordered network. The strong antiferromagnetic interaction is evidenced by a high paramagnetic-to-antiferromagnetic transition temperature of ~40 K. This high transition temperature was a result of a high spin exchange coupling constant J of about –20 cm –1 , which was suggested by both experimental and computed coupling parameters given by the energy difference between high-spin and low-spin broken-symmetry structures. In addition, a single-crystal electrical conductivity of ~10 –3 S m –1 was achieved, which indicated the potential of this material in electronic applications. As a result, this work provides an insight into a design strategy for radical-based electronic and magnetic materials through proper molecular structure modifications.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Cascade of vestigial orders in two-component superconductors: Nematic, ferromagnetic, s -wave charge- 4 e , and d -wave charge- 4 e states

Electronically ordered states that break multiple symmetries can melt in multiple stages, similarly to liquid crystals. In a partially melted phase, known as vestigial phase, a bilinear made out of combinations of the multiple components of the primary order parameter condenses. Multicomponent superconductors are thus natural candidates for vestigial order since they break both the U⁡(1)-gauge and also time-reversal or lattice symmetries. Here, we use group theory to classify all possible real-valued and complex-valued bilinears of a generic two-component superconductor on a tetragonal or hexagonal lattice. While the more widely investigated real-valued bilinears correspond to vestigial nematic or ferromagnetic order, the little explored complex-valued bilinears correspond to a vestigial charge-4e condensate, which itself can have an underlying s-wave, d x 2 –y 2 -wave, or d xy -wave symmetry. To properly describe the fluctuating regime of the superconducting Ginzburg-Landau action and thus access these competing vestigial phases, we employ both a large-N and a variational method. We show that while vestigial order can be understood as a weak-coupling effect in the large-N approach, it is akin to a moderate-coupling effect in the variational method. Despite these distinctions, both methods yield similar results in wide regions of the parameter space spanned by the quartic Landau coefficients. Specifically, we find that the nematic and ferromagnetic phases are the leading vestigial instabilities, whereas the various types of charge-4⁢e order are attractive albeit subleading vestigial channels. The only exception is for the hexagonal case, in which the nematic and s-wave charge-4e vestigial states are degenerate. Finally, we discuss the limitations of our approach, as well as the implications of our results for the realization of exotic charge-4⁢e states in material candidates.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Ambient Synthesis for Fe(II) Polypyridyl Complexes with an Order of Magnitude Increase in Charge-Transfer Excited-State Lifetimes over [Fe(bpy) 3 ] 2+

Replacing precious metals with abundant metals is an important research focus in photochemical energy conversion and storage to meet global energy demands. However, transition metal complexes (TMCs) based on abundant 3d metals typically possess photochemical disadvantages─such as short charge-transfer excited-state lifetimes─and molecular modifications have focused on optimizing the interplay of structure, dynamics, and energetics to overcome their limitations. One strategy to do so is the use of bespoke ligands that can extend the lifetimes of chemically useful excited states. Here, in this study, we report the synthesis and characterization of novel Fe(II) complexes featuring lengthy polypyridyl ligands that can be readily synthesized. Steady-state and transient absorption spectroscopies indicate that these complexes have desirable properties and their excited metal-to-ligand charge-transfer states live an order of magnitude longer than in the benchmark [Fe(bpy) 3 ] 2+ . This lifetime is largely preserved in the heteroleptic complexes, thereby enabling the preparation of asymmetric complexes. Additionally, we apply nonradiative transition theory to explain the long-time decay kinetics. In light of their ease of preparation and reasonable excited-state lifetimes, we suggest the use of these complexes in Fe(II) dye-sensitized solar cells, where the rate of charge injection would be competitive with increased lifetime.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Incommensurate charge-stripe correlations in the kagome superconductor CsV 3 Sb 5–x Sn x

The class of AV 3 Sb 5 (A=K, Rb, Cs) kagome metals hosts unconventional charge density wave states seemingly intertwined with their low temperature superconducting phases. The nature of the coupling between these two states and the potential presence of nearby, competing charge instabilities however remain open questions. This phenomenology is strikingly highlighted by the formation of two ‘domes’ in the superconducting transition temperature upon hole-doping CsV 3 Sb 5 . Here we track the evolution of charge correlations upon the suppression of long-range charge density wave order in the first dome and into the second of the hole-doped kagome superconductor CsV 3 Sb 5–x Sn x . Initially, hole-doping drives interlayer charge correlations to become short-ranged with their periodicity diminished along the interlayer direction. Beyond the peak of the first superconducting dome, the parent charge density wave state vanishes and incommensurate, quasi-1D charge correlations are stabilized in its place. These competing, unidirectional charge correlations demonstrate an inherent electronic rotational symmetry breaking in CsV 3 Sb 5 , and reveal a complex landscape of charge correlations within its electronic phase diagram. Our data suggest an inherent 2k ƒ charge instability and competing charge orders in the AV 3 Sb 5 class of kagome superconductors.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Insights into Cation Ordering of Double Perovskite Oxides from Machine Learning and Causal Relations

This work investigates origins of cation ordering in double perovskites using first-principles theory computations combined with machine learning (ML) and causal relations. We have considered various oxidation states of A, A', B, and B' from the family of transition metal ions to construct a diverse compositional space. A conventional framework employing traditional ML classification algorithms such as Random Forest (RF) coupled with appropriate features including geometry-driven and key structural modes leads to accurate prediction (~98%) of A-site cation ordering. We have evaluated the accuracy of ML models by employing analyses of decision paths, assignments of probabilistic confidence bound, and finally a direct non-Gaussian acyclic structural equation model to investigate causality. Our study suggests that structural modes are crucial for classifying layered, columnar, and rock-salt ordering. The charge difference between A and A' is the most important feature for predicting clear layered ordering, which in turn depends on the B and B' charge separation. We have also designed mathematical relationships with these features to derive energy differences to form clear layered ordering. Here, the trilinear coupling between tilt, in-phase rotation, and A-site antiferroelectric displacement in the Landau free-energy expansion becomes the necessary condition behind formation of A-site cation ordering.

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

Charge density modulation and defect ordering in the $Na_xMnBi_y$ magnetic semimetal

The I-Mn-V antiferromagnet, NaMnBi, develops a very large positive magnetoresistance (MR) up to 10 000% at 2 K and 9 T in crystals showing a semiconductor-to-metal transition (SMT). In the absence of an SMT, a modest (20%) MR is achieved. Here, we show that upon cooling below the magnetic transition, a spatial modulation appears giving rise to new Bragg peaks due to charge and defect ordering in a checkerboard pattern, with two kinds of modulation vectors, $q_1 = \left( \frac{2}{3}, 0, 1 \right)$ and $q_2 = \left( \frac{2}{3}, \frac{1}{3}, \frac {1}{2} \right)$. This constitutes a superlattice transition ($T_s$) that lowers the symmetry from the high-temperature centrosymmetric $P4/nmm$ to the noncentrosymmetric $P\overline{4}m2$. In crystals with a large MR, a close to room temperature $T_s$ is observed with $q_1$ appearing first, followed by $q_2$. In crystals with low MR, however, $T_s$ is much lower and only $q_1$ is observed. Finally, the charge modulation and spin fluctuations may both contribute to the enhancement of MR.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗