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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 397 records · Page 22
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DOE OSTI2020

Evaluating the exfoliation of two-dimensional materials with a Green's function surface model

Previous methods for the evaluation of the exfoliation of two-dimensional (2D) layered materials have drawbacks in computational efficiency and are unable to describe cases with semi-infinite substrates. Based on a Green's function surface (GFS) model, here we develop an approach to efficiently determine the tendency of exfoliation of 2D materials from their bulk crystals or semi-infinite substrates. By constructing appropriate surface configurations, we may calculate the exfoliation energy more precisely and quickly than the traditional way with the slab model. Furthermore, the GFS approach can provide angle-resolved photoemission spectroscopy of surface systems for direct comparison with experimental data. In this work, our findings indicate that the GFS approach is powerful for studies of 2D materials and various surface problems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Casimir force, causality, and the Gurzhi model

An extended Drude model, termed the Gurzhi model, which takes into account the electron-phonon and electron-electron interactions, is applied to calculate the Casimir force between two metallic plates. It is shown that although the dielectric permittivity of the Gurzhi model has a first-order pole in the upper half-plane of complex frequencies and, thus, violates the causality principle, it can be used in a restricted frequency interval in combination with the experimental permittivity determined by the optical data for the complex index of refraction. The imaginary part of the Gurzhi dielectric permittivity of Au at low frequencies demonstrates better agreement with the permittivity given by the optical data than the simple Drude model. The Casimir pressure between two Au plates is computed using the Gurzhi, Drude, and plasma model approaches, taking into account the optical data, as well as with the simple Drude and plasma models. Finally, the contribution of the electron-electron scattering to the Casimir pressure is estimated. Although a comparison with the measurement data of two precise experiments shows that the Gurzhi model does not resolve the Casimir puzzle, the obtained results suggest further clarification of this fundamental problem.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Off-shell effective energy theory: A unified treatment of the Hubbard model from $\textit{d} = 1$ to $\textit{d = ∞}$

Here we propose an exact formalism, off-shell effective energy theory (OET), which provides a thermodynamic description of a generic quantum Hamiltonian. The OET is based on a partitioning of the Hamiltonian and a corresponding density matrix ansatz constructed from an off-shell extension of the equilibrium density matrix; and there are dual realizations based on a given partitioning. To approximate OET, we introduce the central point expansion (CPE), which is an expansion of the density matrix ansatz, and we renormalize the CPE using a standard expansion of the ground-state energy. In this work we showcase the OET for the one-band Hubbard model in $\textit{d}$ = 1 , 2, and $\infty$, using a partitioning between kinetic and potential energy, yielding two realizations denoted as $\mathcal{K}$ and $\mathcal{X}$. OET shows favorable agreement with exact or state-of-the-art results over all parameter space, and has a negligible computational cost. Physically, $\mathcal{K}$ describes the Fermi liquid, while $\mathcal{X}$ gives an analogous description of both the Luttinger liquid and the Mott insulator. Our approach should find broad applicability in lattice model Hamiltonians, in addition to real materials systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Loschmidt-amplitude wave function spectroscopy and the physics of dynamically driven phase transitions

In this work, we introduce the Loschmidt amplitude as a powerful tool to perform spectroscopy of generic many-body wave functions and use it to interrogate the wave function obtained after ramping the transverse field quantum Ising model through its quantum critical point. Previous results are confirmed and a more complete understanding of the population of defects and of the effects of magnon-magnon interaction or finite-size corrections is obtained. The influence of quantum coherence is clarified.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Indications for Lifshitz transitions in the nodal-line semimetal ZrSiTe induced by interlayer interaction

The layered material ZrSiTe is currently extensively investigated as a nodal-line semimetal with Dirac-like band crossings protected by nonsymmorphic symmetry close to the Fermi energy. A recent infrared spectroscopy study on ZrSiTe under external pressure found anomalies in the optical response, providing hints for pressure-induced phase transitions at ≈4.1 and ≈ 6.5GPa. By pressure-dependent Raman spectroscopy and x-ray diffraction measurements combined with electronic band structure calculations we find indications for two pressure-induced Lifshitz transitions with major changes in the Fermi surface topology in the absence of lattice symmetry changes. These electronic phase transitions can be attributed to the enhanced interlayer interaction induced by external pressure. Overall, our findings demonstrate the crucial role of the interlayer distance for the electronic properties of layered van der Waals topological materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Electronic band gaps from quantum Monte Carlo methods

We develop a method for calculating the fundamental electronic gap of semiconductors and insulators using grand canonical quantum Monte Carlo simulations. Further, we discuss the origin of the bias introduced by supercell calculations of finite size and show how to correct the leading and subleading finite size errors either based on observables accessible in the finite-sized simulations or from density-functional theory calculations. Our procedure is applied to carbon, silicon, and molecular hydrogen crystals, and compared to experiment for carbon and silicon.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Carrier- and strain-tunable intrinsic magnetism in two-dimensional $MAX_3$ transition metal chalcogenides

Here, we present a density functional theory study of the carrier-density and strain dependence of magnetic order in two-dimensional (2D) $MAX_3$ ($\textit{M}$ = V, Cr, Mn, Fe, Co, Ni; $\textit{A}$ = Si, Ge, Sn; and $\textit{X}$ = S, Se, Te) transition metal trichalcogenides. Our ab initio calculations show that this class of compounds includes wide and narrow gap semiconductors, metals, and half-metals, and that most of these compounds are magnetic. Although antiferromagnetic order is most common, ferromagnetism is predicted in $\textit{M}$SiSe 3 for $\textit{M}$ = Mn and Ni; in $\textit{M}$SiTe 3 for $\textit{M}$ = V and Ni; in MnGeSe 3 ; $\textit{M}$GeTe 3 for $\textit{M}$ = Cr, Mn, and Ni; in FeSnS 3 ; and in MSnTe 3 for $\textit{M}$ = V, Mn, and Fe. Among these compounds CrGeTe 3 , VSnTe 3 , and CrSnTe 3 are ferromagnetic semiconductors. Our calculations suggest that the competition between antiferromagnetic and ferromagnetic order can be substantially altered by strain engineering, and in the semiconductor case also by gating. The associated critical temperatures can be enhanced by means of carrier doping and strains.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Spatial BCS-BEC crossover in superconducting $\textit{p–n}$ junctions

Here, we present a theory of superconducting $\textit{p–n}$ junctions. To this end, we consider a two band model of doped bulk semiconductors with attractive interactions between the charge carriers and derive the superconducting order parameter, the quasiparticle density of states, and the chemical potential as a function of the semiconductor gap $Δ_0$ and the doping level ε. We verify previous results for the quantum phase diagram for a system with constant density of states in the conduction and valence band, which show BCS-superconductor to Bose-Einstein-condensation (BEC) and BEC-to-insulator transitions as a function of doping level and the size of the band gap. Then, we extend this formalism to a density of states which is more realistic for 3D systems and derive the corresponding quantum phase diagram, where we find that a BEC phase can only exist for small band gaps $Δ_0 < Δ ^{\ast}_0$. For larger band gaps, we find rather a direct transition from an insulator to a BCS phase. Next, we apply this theory to study the properties of superconducting $\textit{p–n}$ junctions. We derive the spatial variation of the superconducting order parameter along the $\textit{p–n}$ junction. As the potential difference across the junction leads to energy band bending, we find a spatial crossover between a BCS and BEC condensate, as the density of charge carriers changes across the $\textit{p–n}$ junction. For the two-dimensional system, we find two possible regimes, when the bulk is in a BCS phase, a BCS-BEC-BCS junction with a single BEC layer in the space charge region, and a BCS-BEC-I-BEC-BCS junction with two layers of BEC condensates separated by an insulating layer. In three dimensions we find that there can also be a conventional BCS-I-BCS junction for semiconductors with band gaps exceeding $Δ^{\ast}_0$. Thus, we find that there can be BEC layers in the well controlled setting of doped semiconductors, where the doping level can be varied to change and control the thickness of BEC and insulator layers, making Bose-Einstein condensates thereby possibly accessible to experimental transport and optical studies in solid-state materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Theory of the phase transition in random unitary circuits with measurements

Here, we present a theory of the entanglement transition tuned by measurement strength in qudit chains evolved by random unitary circuits and subject to either weak or random projective measurements. The transition can be understood as a nonanalytic change in the amount of information extracted by the measurements about the initial state of the system, quantified by the Fisher information. To compute the von Neumann entanglement entropy $\textit{S}$ and the Fisher information $\mathcal{F}$, we apply a replica method based on a sequence of quantities $\tilde{S}^{(n)}$ and $\mathcal{F}^{(n)}$ that depend on the $\textit{n}$th moments of density matrices and reduce to $\textit{S}$ and $\mathcal{F}$ in the limit $\textit{n}$ → 1. These quantities with $\textit{n}$ ≥ 2 are mapped to free energies of a classical spin model with $\textit{n}$! internal states in two dimensions with specific boundary conditions. In particular, $\tilde{S}^{(n)}$ is the excess free energy of a domain wall terminating on the top boundary, and $\mathcal{F}^{(n)}$ is related to the magnetization on the bottom boundary. Phase transitions occur as the spin models undergo ordering transitions in the bulk. Taking the limit of large local Hilbert space dimension $\textit{q}$ followed by the replica limit $\textit{n}$ → 1, we obtain the critical measurement probability $p_c$ = 1/2 and identify the transition as a bond percolation in the 2D square lattice in this limit. Finally, we show there is no phase transition if the measurements are allowed in an arbitrary nonlocal basis, thereby highlighting the relation between the phase transition and information scrambling. We establish an explicit connection between the entanglement phase transition and the purification dynamics of a mixed state evolution and discuss implications of our results to experimental observations of the transition and simulability of quantum dynamics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Instantons in chiral magnets

In this work, we exhaustively construct instanton solutions and elucidate their properties in one-dimensional antiferromagnetic chiral magnets based on the $\textit{O}(3)$ nonlinear sigma model description of spin chains with the Dzyaloshinskii-Moriya (DM) interaction. By introducing an easy-axis potential and a staggered magnetic field, we obtain a phase diagram consisting of ground-state phases with two points (or one point) in the easy-axis dominant cases, a helical modulation at a fixed latitude of the sphere, and a tricritical point allowing helical modulations at an arbitrary latitude. We find that instantons (or skyrmions in two-dimensional Euclidean space) appear as composite solitons in different fashions in these phases: temporal domain walls or wall-antiwall pairs (bions) in the easy-axis dominant cases, dislocations (or phase slips called merons) with fractional instanton numbers in the helical state, and isolated instantons and calorons living on the top of the helical modulation at the tricritical point. We also show that the models with DM interaction and an easy-plane potential can be mapped into those without them, providing a useful tool to investigate the model with the DM interaction.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Manipulating anomalous Hall antiferromagnets with magnetic fields

The symmetry considerations that imply a nonzero anomalous Hall effect (AHE) in certain noncollinear antiferromagnets also imply both nonzero orbital magnetization and a net spin magnetization. We have explicitly evaluated the orbital magnetizations of several anomalous Hall effect antiferromagnets and find that they tend to dominate over spin magnetizations, especially so when spin-orbit interactions are weak. Because of the greater relative importance of orbital magnetization, the coupling between magnetic order and an external magnetic field is unusual. Finally, we explain how magnetic fields can be used to manipulate magnetic configurations in these systems, pointing in particular to the important role played by the response of orbital magnetization to the Zeeman-like spin exchange fields.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Disentangling quantum matter with measurements

Measurements destroy entanglement. Building on ideas used to study ‘quantum disentangled liquids,’ we explore the use of this effect to characterize states of matter. In this work, we focus on systems with multiple components, such as charge and spin in a Hubbard model or local moments and conduction electrons in a Kondo lattice model. In such systems, measurements of (a subset of) one of the components can leave behind a quantum state of the other that is easy to understand, for example in terms of scaling of entanglement entropy of subregions. We bound the outcome of this protocol, for any choice of measurement, in terms of more standard information-theoretic quantities. We apply this quantum disentangling protocol to several problems of physical interest, including gapless topological phases, heavy fermions, and scar states in the Hubbard model.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Gap states and valley-spin filtering in transition metal dichalcogenide monolayers

The magnetically induced valley-spin filtering in transition metal dichalcogenide monolayers ($\textit{MX}_2$, where $\textit{M}$ = Mo, W and X = S, Se, Te) promises a new paradigm in information processing. However, the detailed understanding of this effect is still limited, regarding its underlying transport processes. As such, herein it is suggested that the filtering mechanism can be greatly elucidated by the concept of metal-induced gap states (MIGS), appearing in the electrode-terminated $\textit{MX}_2$ materials, i.e., the referential filter setup. In particular, the gap states are predicted here to mediate valley- and spin-resolved charge transport near the ideal electrode/$\textit{MX}_2$ interface, and therefore to initiate filtering. It is also argued that the role of MIGS increases when the channel length is diminished, as they begin to govern the overall valley-spin transport in the tunneling regime. In what follows, the presented study yields fundamental scaling trends for the valley-spin selectivity with respect to the intrinsic physics of the filter materials. As a result, it facilitates insight into the analyzed effects and provides design guidelines toward efficient valley-spin filter devices that are based on the discussed materials or other hexagonal monolayers with a broken inversion symmetry.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Axion insulator state in ferromagnetically ordered CrI 3 /Bi 2 Se 3 /MnBi 2 Se 4 heterostructures

Ferromagnetic (FM) axion insulators may greatly simplify experimental explorations of the topological magnetoelectric effect, as the FM ordering can be stable in a broad range of magnetic field. Through density functional theory calculations and four-band model studies, we find that two-dimensional van der Waals FM CrI 3 and MnBi 2 Se 4 overlayers induce opposite-sign exchange fields in the topological surface states of Bi 2 Se 3 film when they are ferromagnetically ordered. As a consequence, the CrI 3 /Bi 2 Se 3 /MnBi 2 Se 4 heterostructure is a robust FM axion insulator, according to surface-resolved Berry curvature calculations. Our work opens up opportunities for the design of materials with the topological magnetoelectric effect.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Optical evidence of the chiral magnetic anomaly in the Weyl semimetal TaAs

Chiral pumping from optical electric fields oscillating at terahertz frequencies is observed in the Weyl material TaAs with electric and magnetic fields aligned along both the $\textit{a}$ and $\textit{c}$ axes. In this work, free-carrier spectral weight enhancement is measured directly, confirming theoretical expectations of chiral pumping. A departure from linear field dependence of the Drude weight is observed at the highest fields in the quantum limit, providing evidence of field-dependent Fermi velocity of the chiral Landau level. Implications for the chiral magnetic effect in Weyl semimetals from the optical $\textit{f}$-sum rule are discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Hybrid functional calculations of electronic structure and carrier densities in rare-earth monopnictides

The structural parameters and electronic structure of rare-earth pnictides are calculated using density functional theory (DFT) with the Heyd, Scuseria, and Ernzerhof (HSE06) screened hybrid functional. Specifically, we focus on RE-V compounds, with RE=La, Gd, Er, and Lu, and V=As, Sb, and Bi, and analyze the effects of spin-orbit coupling and treating the RE4$\textit{f}$ electrons as valence electrons in the projector augmented wave approach. The results of HSE06 calculations are compared with DFT within the generalized gradient approximation (DFT-GGA) and other previous calculations. We find that all these RE-V compounds are semimetals with electron pockets at the $\textit{X}$ point and hole pockets at Γ. Whereas in DFT-GGA the carrier density is significantly overestimated, the computed carrier densities using HSE06 is in good agreement with the available experimental data.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Low-rank Sachdev-Ye-Kitaev models

Motivated by recent proposals of experimental realization of fast scramblers, we study a family of solvable variants of the ($\textit{q}$ = 4) Sachdev-Ye-Kitaev model in which the rank and eigenvalue distribution of the coupling matrix $J_{ ij,kl}$ are tuneable. When the rank is proportional to the number of fermions, the low temperature behavior is sensitive to the eigenvalue distribution. We obtain a complete classification of the possible non-Fermi liquid quantum phases. These include two previously studied phases whose fermion scaling dimension depends continuously on the rank; we show that they are maximally chaotic, but necessitate an extensively degenerate or negative semidefinite coupling matrix. In this work, more generic distributions give rise to “almost Fermi liquids” with a scaling dimension Δ = 1/2, but which differ from a genuine Fermi liquid in quasiparticle decay rate, quantum Lyapunov exponent, and/or specific heat.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗