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At least 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Magnon orbital angular momentum of ferromagnetic honeycomb and zigzag lattice models

By expanding the gauge 𝜆 𝑛 ⁡(𝐤) for magnon band 𝑛 in harmonics of momentum 𝐤=(𝑘,𝜙), we demonstrate that the only observable component of the magnon orbital angular momentum 𝑂 𝑛 ⁡(𝐤) is its angular average over all angles 𝜙, denoted by 𝐹 𝑛 ⁡(𝑘). Although 𝐹 𝑛 ⁡(𝑘) vanishes for antiferromagnetic honeycomb and zigzag (0<𝐽 1 <𝐽 2 ) lattices, it is nonzero for the ferromagnetic (FM) versions of those lattices in the presence of Dzyaloshinskii-Moriya interactions. For a FM zigzag model with equal exchange interactions 𝐽 1⁢𝑥 and 𝐽 1⁢𝑦 along the 𝑥 and 𝑦 axes, the magnon bands are degenerate along the boundaries of the Brillouin zone with 𝑘 𝑥 −𝑘 𝑦 =±𝜋/𝑎 and the Chern numbers 𝐶 𝑛 are not well defined. However, a revised model with 𝐽 1⁢𝑦 ≠𝐽 1⁢𝑥 lifts those degeneracies and produces well-defined Chern numbers of 𝐶𝑛=±1 for the two magnon bands. When 𝐽 1⁢𝑦 =𝐽 1⁢𝑥 , the thermal conductivity 𝜅 𝑥⁢𝑦⁡ (𝑇) of the FM zigzag lattice is largest for 𝐽2/𝐽1>6 but is still about four times smaller than that of the FM honeycomb lattice at high temperatures. Due to the removal of band degeneracies, 𝜅𝑥⁢𝑦⁡(𝑇) is slightly enhanced when 𝐽 1⁢𝑦 ≠𝐽 1⁢𝑥 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Charge-4e Superconductivity from Multicomponent Nematic Pairing: Application to Twisted Bilayer Graphene

We show that unconventional nematic superconductors with multicomponent order parameter in lattices with three- and sixfold rotational symmetries support a charge-4e vestigial superconducting phase above T c . The charge-4e state, which is a condensate of four-electron bound states that preserve the rotational symmetry of the lattice, is nearly degenerate with a competing vestigial nematic state, which is nonsuperconducting and breaks the rotational symmetry. This robust result is the consequence of a hidden discrete symmetry in the Ginzburg-Landau theory, which permutes quantities in the gauge sector and in the crystalline sector of the symmetry group. We argue that random strain generally favors the charge-4e state over the nematic phase, as it acts as a random mass to the former but as a random field to the latter. Furthermore, we propose that two-dimensional inhomogeneous systems displaying nematic superconductivity, such as twisted bilayer graphene, provide a promising platform to realize the elusive charge-4e superconducting phase.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Dilute carbon in H3S under pressure

Abstract Recently, room temperature superconductivity was measured in a carbonaceous sulfur hydride material whose identity remains unknown. Herein, first-principles calculations are performed to provide a chemical basis for structural candidates derived by doping H 3 S with low levels of carbon. Pressure stabilizes unusual bonding configurations about the carbon atoms, which can be six-fold coordinated as CH 6 entities within the cubic H 3 S framework, or four-fold coordinated as methane intercalated into the H-S lattice, with or without an additional hydrogen in the framework. The doping breaks degenerate bands, lowering the density of states at the Fermi level ( N F ), and localizing electrons in C-H bonds. Low levels of CH 4 doping do not increase N F to values as high as those calculated for $$Im\bar{3}m$$ I m 3 ¯ m -H 3 S, but they can yield a larger logarithmic average phonon frequency, and an electron–phonon coupling parameter comparable to that of R 3 m -H 3 S. The implications of carbon doping on the superconducting properties are discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Prediction of unconventional magnetism in doped FeSb 2

Significance For many decades, it has been commonly believed that all electronic states of a collinear antiferromagnet (AF) are spin-degenerate, unless the underlying crystal structure lacks centrosymmetry and has spin–orbit coupling. This has been essentially definitional for antiferromagnetism and is widely used experimentally to distinguish ferromagnets from AFs. Recently, it was demonstrated that a new class of magnets, possessing antiferromagnetic order and without net magnetization but showing a typical ferromagnetic response in many aspects, is possible. We predict that F e S b 2 , which is well known but poorly understood magnetically, is an incipient unconventional magnet of this type and can be pushed to become one by Co or Cr doping. Moreover, the calculated magnetic anisotropy is favorable for exhibiting various anomalous properties.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Thermal transport in compensated semimetals: Effect of electron-electron scattering on Lorenz ratio

It is well known that the electronic thermal conductivity of clean compensated semimetals can be greatly enhanced over the electric conductivity by the availability of an ambipolar mechanism of conduction, whereby electrons and holes flow in the same direction experiencing negligible Coulomb scattering as well as negligible impurity scattering. This enhancement—resulting in a breakdown of the Wiedemann-Franz law with an anomalously large Lorenz ratio—has been recently observed in two-dimensional monolayer and bilayer graphene near the charge neutrality point. In contrast to this, three-dimensional compensated semimetals such as WP 2 and Sb are typically found to show a reduced Lorenz ratio. Here, we investigate the reasons for this difference, focusing on the low-temperature regime where the electron-electron scattering is expected to dominate over other scattering mechanisms. We show that the different regimes of Fermi statistics (nondegenerate electron-hole liquid in graphene versus degenerate electron-hole liquid in compensated semimetals) are not sufficient to explain the reduction of the Lorenz ratio in the latter. We propose that the solution of the puzzle lies in the large separation of electron and hole pockets in momentum space, which allows compensated semimetals to sustain sizable regions of electron-hole accumulation near the contacts. These accumulations suppress the ambipolar conduction mechanism and effectively split the system into two independent electron and hole conductors. We present a quantitative theory of the crossover from ambipolar to unipolar conduction as a function of the size of the electron-hole accumulation regions, and show that it naturally leads to a sample-size-dependent thermal conductivity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Spectral phase singularity and topological behavior in perfect absorption

Perfect absorbers, which can achieve total absorption of all incoming energy, have been extensively studied in the last decades for various important technologies in general wave systems. Here, we show that perfect absorption (PA) is generically associated with topological spectral phase singularity (SPS), carrying conserved and tunable quantized topological invariants in spectral space. The order of topological invariant $\tilde{v}$ depends on the number of degenerate outgoing channels. Two commonly studied absorbers, mirror-backed and all-dielectric structures, are reexamined from a topological perspective to reveal the generation, evolution, and annihilation of SPSs with $\tilde{v}$ = ±1 or even high orders (i.e., $\tilde{v}$ = ±2,±4). A strategy based on charge conservation of SPSs to design dual-band perfect absorbers has been established. Our findings establish the topological origin of the robust existence of PA. More broadly, in this letter, we highlight topology as the fundamental property of conventional scattering behaviors. Finally, this insight could lead to opportunities in applications such as biosensing, topological metasurfaces, and micro/nano thermal radiation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Signatures of Ultrafast Reversal of Excitonic Order in Ta2NiSe 5

In the presence of electron-phonon coupling, an excitonic insulator harbors two degenerate ground states described by an Ising-type order parameter. Starting from a microscopic Hamiltonian, we derive the equations of motion for the Ising order parameter in the phonon coupled excitonic insulator Ta 2 NiSe 5 and show that it can be controllably reversed on ultrashort timescales using appropriate laser pulse sequences. Using a combination of theory and time-resolved optical reflectivity measurements, we report evidence of such order parameter reversal in Ta 2 NiSe 5 based on the anomalous behavior of its coherently excited order-parameter-coupled phonons. Finally, our Letter expands the field of ultrafast order parameter control beyond spin and charge ordered materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Determining topological order from infinite projected entangled pair states

In this work, we present a method of extracting information about the topological order from the ground state of a strongly correlated two-dimensional system computed with the infinite projected entangled pair state (iPEPS). For topologically ordered systems, the iPEPS wrapped on a torus becomes a superposition of degenerate, locally indistinguishable ground states. Projectors in the form of infinite matrix product operators onto states with well-defined anyon flux are used to compute topological S and T matrices (encoding mutual and self-statistics of emergent anyons). The algorithm is shown to be robust against a perturbation driving string-net toric code across a phase transition to a ferromagnetic phase. Our approach provides accurate results near quantum phase transition, where the correlation length is prohibitively large for other numerical methods. Moreover, we used numerically optimized iPEPS describing the ground state of the Kitaev honeycomb model in the toric code phase and obtained topological data in excellent agreement with theoretical prediction.

36 MATERIALS SCIENCE↗
DOE OSTI2020

First-principles theory of the Dirac semimetal Cd 3 As 2 under Zeeman magnetic field

Time-reversal broken Weyl semimetals have attracted much attention recently, but certain aspects of their behavior, including the evolution of their Fermi surface topology and anomalous Hall conductivity with Fermi-level position, have remained underexplored. A promising route to obtain such materials may be to start with a nonmagnetic Dirac semimetal and break time-reversal symmetry via magnetic doping or magnetic proximity. Here we explore this scenario in the case of the Dirac semimetal Cd 3 As 2 , based on first-principles density-functional calculations and subsequent low-energy modeling of Cd 3 As 2 in the presence of a Zeeman field applied along the symmetry axis. We clarify how each four-fold degenerate Dirac node splits into four Weyl nodes, two with chirality ±1 and two higher-order nodes with chirality ±2. Using a minimal k · p model Hamiltonian whose parameters are fit to the first-principles calculations, we detail the evolution of the Fermi surfaces and their Chern numbers as the Fermi energy is scanned across the region of the Weyl nodes at fixed Zeeman field. We also compute the intrinsic anomalous Hall conductivity as a function of Fermi-level position, finding a characteristic inverted-dome structure. Cd 3 As 2 is especially well suited to such a study because of its high mobility, but the qualitative behavior revealed here should be applicable to other Dirac semimetals as well.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Quantum Computing with Majorana Kramers Pairs

Here, we propose a universal gate set acting on a qubit formed by the degenerate ground states of a Coulomb-blockaded time-reversal invariant topological superconductor island with spatially separated Majorana Kramers pairs: the “Majorana Kramers qubit.” All gate operations are implemented by coupling the Majorana Kramers pairs to conventional superconducting leads. Interestingly, in such an all-superconducting device, the energy gap of the leads provides another layer of protection from quasiparticle poisoning independent of the island charging energy. Moreover, the absence of strong magnetic fields—which typically reduce the superconducting gap size of the island—suggests a unique robustness of our qubit to quasiparticle poisoning due to thermal excitations. Consequently, the Majorana Kramers qubit should benefit from prolonged coherence times and may provide an alternative route to a Majorana-based quantum computer.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Microscopic Scattering Approach to In-Gap States

We develop a microscopic scattering formalism to describe Yu-Shiba-Rusinov (YSR) states due to a single Cr adatom on the Bi-terminated surface of beta Bi2Pd, by combining ab initio Wannier functions with a real-space Green's function approach in the Bogoliubov-de Gennes formalism[1]. Our framework reproduces key scanning tunneling spectroscopy features, including a single particle-hole asymmetric YSR peak and isotropic dIdV maps around the impurity. Decomposing the YSR states reveals contributions from four nearly degenerate C4v representations, with energy broadening masking their individual signatures. Spin-orbit coupling induces partial spin polarization, while the spatial asymmetry between particle and hole components arises from Cr d-Bi p hybridization. These results highlight the importance of realistic band structures and microscopic modeling for interpreting STM data for magnetic in-gap states on superconductors. Further advances examining layered 2D material surfaces, such as NbSe2, will be described[2]. For this system the superconducting properties are obtained from a full anisotropic Eliashberg calculation of the superconducting order parameter along with the charge density wave gap. Additional features associated with proposals to measure the dynamics of these individual YSR states will be presented. [1] arXiv:2507.08740 [2] arXiv:2507.11856

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Finite-temperature many-body perturbation theory for electrons: Algebraic recursive definitions, second-quantized derivation, linked-diagram theorem, general-order algorithms, and grand canonical and canonical ensembles

A comprehensive and detailed account is presented for the finite-temperature many-body perturbation theory for electrons that expands in power series all thermodynamic functions on an equal footing. Algebraic recursions in the style of the Rayleigh–Schrödinger perturbation theory are derived for the grand potential, chemical potential, internal energy, and entropy in the grand canonical ensemble and for the Helmholtz energy, internal energy, and entropy in the canonical ensemble, leading to their sum-over-states analytical formulas at any arbitrary order. For the grand canonical ensemble, these sum-over-states formulas are systematically transformed to sum-over-orbitals reduced analytical formulas by the quantum-field-theoretical techniques of normal-ordered second quantization and Feynman diagrams extended to finite temperature. It is found that the perturbation corrections to energies entering the recursions have to be treated as a nondiagonal matrix, whose off-diagonal elements are generally nonzero within a subspace spanned by degenerate Slater determinants. They give rise to a unique set of linked diagrams—renormalization diagrams—whose resolvent lines are displaced upward, which are distinct from the well-known anomalous diagrams of which one or more resolvent lines are erased. A linked-diagram theorem is introduced that proves the size-consistency of the finite-temperature many-body perturbation theory at any order. General-order algorithms implementing the recursions establish the convergence of the perturbation series toward the finite-temperature full-configuration-interaction limit unless the series diverges. As a result, the normal-ordered Hamiltonian at finite temperature sheds light on the relationship between the finite-temperature Hartree–Fock and first-order many-body perturbation theories.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Field-Induced Magnetic States in the Metallic Rare-Earth Layered Triangular Antiferromagnet TbAuAl 4 Ge 2

Magnetic frustration in metallic rare- earth lanthanides (Ln) with 4f electrons is crucial for producing interesting magnetic phases with high magnetic anisotropy where intertwined charge and spin degrees of freedom lead to novel phenomena. Here we report on the magnetic, thermodynamic, and electrical transport properties of TbAuAl 4 Ge 2 . Tb ions form two-dimensional triangular lattice layers which stack along the crystalline c axis. The magnetic phase diagram reveals multiple nearly degenerate ordered states upon applying field along the magnetically easy ab-plane before saturation. The magnetoresistance in this configuration exhibits intricate field dependence that closely follows that of the magnetization while the specific heat reveals a region of highly enhanced entropy, suggesting the possibility of a nontrivial spin textured phase. For fields applied along the c axis (hard axis), we find linear magnetoresistance over a wide range of fields. Further, we compare the magnetic properties and magnetoresistance with an isostructural GdAuAl 4 Ge 2 single crystal. These results identify TbAuAl 4 Ge 2 as an environment for complex quantum spin states and pave the way for further investigations of the broader LnAuAl 4 Ge 2 family of materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

High harmonic generation governed by edge states in triangular graphene quantum dots

Here, we study theoretically interaction of short optical pulses with triangular graphene quantum dots. If such quantum dots have zigzag edges then there are in-gap degenerate edge states, the number of which depends on the size of the system. We show that the nonlinear optical response, such as high harmonic generation, of triangular quantum dots is sensitive to the initial electron population of their edge states. In general, the emission spectra of quantum dots have weak dependence on the number of occupied edge states, but if half of the edge states are initially occupied, which can be realized only in the quantum dots with even number of edge states, then the even high harmonics are strongly suppressed. The suppression is the strongest when the frequency of the pulse is well below the band gap and it is weak when the pulse frequency becomes comparable to the band gap of the system.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Particle-hole asymmetric phases in doped twisted bilayer graphene

Twisted bilayer graphene (TBG) has emerged as a paradigmatic platform for exploring the interplay between strong interactions in a multi-band system with nearly flat bands, while offering unprecedented control over the filling fraction of electron/hole carriers. Despite much theoretical work, developing a comprehensive ab initio model for this system has proven challenging due to the inherent trade-off between accurately describing the band structure and incorporating the interactions within the Hamiltonian. Here, we constructed an extended multi-orbital Hubbard model, and performed Hartree-Fock (HF) calculations to explore its phase diagram across commensurate fillings. We found several nearly-degenerate insulating states at charge neutrality, all of which exhibit orbital orders. We also observed that most of the Hartree–Fock ground states exhibit a generalized valley Hund’s-like rule, resulting in valley polarization. Importantly, we show that the incorporation of the intra-valley and inter-valley exchange interactions is crucial to properly stabilize the ordered symmetry-broken states. In agreement with experiments, we find significant particle-hole asymmetry, which underscores the importance of using particle-hole asymmetric models.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Higher-dimensional generalizations of Berry curvature

A family of finite-dimensional quantum systems with a nondegenerate ground state gives rise to a closed two-form on the parameter space, the curvature of the Berry connection. Its integral over a surface detects the presence of degeneracy points inside the volume enclosed by the surface. In this work, we seek generalizations of the Berry curvature to gapped many-body systems in $\textit{D}$ spatial dimensions which can detect gapless or degenerate points in the phase diagram of a system. Field theory predicts that in spatial dimension $\textit{D}$ the analog of the Berry curvature is a closed ($\textit{D}$ + 2) -form on the parameter space (the Wess-Zumino-Witten form). We construct such closed forms for arbitrary families of gapped interacting lattice systems in all dimensions. We show that whenever the integral of the Wess-Zumino-Witten form over a ($\textit{D}$ + 2)-dimensional surface in the parameter space is nonzero, there must be gapless edge modes for at least one value of the parameters. These edge modes arise even when the bulk system is in a trivial phase for all values of the parameters and are protected by the nontrivial topology of the phase diagram.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Resonances of electromagnetically induced transparency and absorption in a light field of elliptically polarised waves

Electromagnetically induced transparency (EIT) and electromagnetically induced absorption (EIA) resonances excited by a strong two-frequency field are considered for various values of the total angular momenta of the ground (F{sub g}) and excited (F{sub e}) states at a degenerated optical closed transition F{sub g} → F{sub e}. The light field is formed by two co-propagating waves with arbitrary elliptical polarisations. The process of spontaneous transfer of anisotropy from the excited state to the ground state is shown to determine the formation of the EIA resonance at the transition F{sub g} = F → F{sub e} = F + 1. The results obtained generalise the classification of transitions into ‘bright’ (F{sub g} = F → F{sub e} = F + 1) and ‘dark’ (F{sub g} = F → F{sub e} = F and F{sub g} = F → F{sub e} = F – 1) transitions with respect to the direction of a subnatural resonance. (paper)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

$\textit{J}$ = 0 nonmagnetic insulating state in K 2 OsX 6 ($\textit{X}$ = F, Cl, and Br)

In 4$\textit{d}$ /5$\textit{d}$ transition-metal systems, many interesting physical properties arise from the interplay of bandwidth, electronic correlations, and spin-orbit interactions. Here, using ab initio density functional theory, we systematically study the double-perovskite-like system K 2 OsX6 ($\textit{X}$ = F, Cl, and Br) with a $5d^4$ electronic configuration. In this work, our main result is that the $\textit{J}$ = 0 nonmagnetic insulating state develops in this system, induced by strong spin-orbit coupling (SOC). Specifically, the well-separated OsX 6 octahedra lead to the cubic crystal-field limit and result in dramatically decreasing hoppings among nearest neighbor Os-Os sites. In this case, the three degenerate $t_{2g}$ orbitals are reconstructed into two “effective” $j_{\text{eff}}$ ($j_{\text{eff}}$ = 1/2 and $j_{\text{eff}}$ = 3/2 states) states separated by the strong SOC, opening a gap with four electrons occupying the$j_{\text{eff}}$ = 3/2 orbitals. Furthermore, the hybridization between the Os 5$\textit{d}$ orbitals and the $\textit{X}$ ($\textit{X}$ = F, Cl, and Br) $\textit{p}$ orbitals increases from F to Br, leading the electrons in K 2 OsF 6 to be more localized than in K 2 OsCl 6 and K 2 OsBr 6 , resulting in a smaller bandwidth for K 2 OsF 6 than in the Cl- or Br-cases. Our results provide guidance to experimentalists and theorists working on this interesting family of osmium halides.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗