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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Controlling selective nucleation and growth of dysprosium islands on graphene by metal intercalation

We report metal intercalation is an effective method to modify the physical and chemical properties of low-dimensional systems such as epitaxial graphene. Here, we show that the nucleation and growth of metal nanostructures on epitaxial graphene on SiC(0001) can be dramatically changed by metal intercalation. Using scanning tunneling microscopy experiments, we demonstrate that dysprosium (Dy) metal islands are selectively nucleated on the area with Dy intercalation under both graphene and carbon buffer layers, while the adjacent area with only buffer layer intercalated remains relatively bare. Using first-principles calculations based on density functional theory, we show that adsorption of Dy adatom on the preferred nucleation area is energetically more favorable than on other areas. Moreover, changes in the electronic structure and the interlayer spacing upon Dy intercalation obtained from our calculations are also consistent with experimental observations. Our results indicate that metal intercalation is a promising way to manipulate the interaction between graphene and deposited adatoms.

2-dimensional systems↗
DOE OSTI2021

Origin of the magnetic and orbital ordering in α-Sr 2 CrO 4

Motivated by recent experimental progress in transition metal oxides with the K 2 NiF 4 structure, in this study we investigate the magnetic and orbital ordering in α-Sr 2 CrO 4 . Using first principles calculations, first we derive a three-orbital Hubbard model, which reproduces the ab initio band structure near the Fermi level. The unique reverse splitting of t 2g orbitals in α-Sr 2 CrO 4 , with the 3d 2 electronic configuration for the Cr 4+ oxidation state, opens up the possibility of orbital ordering in this material. Using real-space Hartree-Fock for multi-orbital systems, we constructed the ground state phase diagram for the two dimensional compound α-Sr 2 CrO 4 . We found stable ferromagnetic, antiferromagnetic, antiferro-orbital, and staggered orbital stripe ordering in robust regions of the phase diagram. Furthermore, using the density matrix renormalization group method for two-leg ladders with the realistic hopping parameters of α-Sr 2 CrO 4 , we explore magnetic and orbital ordering for experimentally relevant interaction parameters. Again, we find a clear signature of antiferromagnetic spin ordering along with antiferro-orbital ordering at moderate to large Hubbard interaction strength. We also explore the orbital-resolved density of states with Lanczos, predicting insulating behavior for the compound α-Sr 2 CrO 4 , in agreement with experiments. Finally, an intuitive understanding of the results is provided based on a hierarchy between orbitals, with d xy driving the spin order, while electronic repulsion and the effective one dimensionality of the movement within the d xz and d yz orbitals driving the orbital order.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Meta-GGA exchange-correlation free energy density functional to increase the accuracy of warm dense matter simulations

We discuss strategies for thermalization of the ground-state meta-generalized gradient approximation (meta-GGA) exchange-correlation (XC) functionals. A simple but accurate scheme is implemented via universal additive thermal correction to XC using a perturbative-like self-consistent approach. The additive correction with explicit temperature dependence is applied to the ground-state deorbitalized, strongly constrained and appropriately normed (SCAN-L) meta-GGA XC leading to thermal XC functional denoted here as T-SCAN-L. Thermal T-SCAN-L meta-GGA functional shows significant improvement in density functional theory calculation accuracy for warm dense matter by a factor of 3 to 10, achieving unprecedented accuracy of total pressure between a few tenths and 1% when compared to traditional XC functionals, as demonstrated by the comparison to pathintegral Monte Carlo simulations for helium equation of state. Furthermore, the T-SCAN-L calculations of dc conductivity of warm dense aluminum also give better agreement with experiments over other XC functionals such as PBE and SCAN-L.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Magnetic properties of alternating Hubbard ladders

We explore the Hubbard Hamiltonian on ladders where the number of sites per rung alternates between two and three. These geometries are bipartite with nonequal or equal number of sites on the two sublattices. Thus they share a key feature of the Hubbard model in a class of lattices which Lieb has shown analytically to exhibit long-range ferrimagnetic order while being amenable to powerful numeric approaches developed for quasi-one-dimensional geometries. The density matrix renormalization group (DMRG) method is used to obtain the groundstate properties, e.g., excitation gaps, charge and spin densities as well as their correlation functions at half filling. We show the existence of long-range ferrimagnetic order in the one-dimensional ladder geometries. Our work provides detailed quantitative results which complement the general theorem of Lieb for generalized bipartite lattices. It also addresses the issue of how the alternation between quasi-long-range order and spin liquid behavior for uniform ladders with odd and even numbers of legs might be affected by a regular alternation pattern.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Excitonic wave-packet evolution in a two-orbital Hubbard model chain: A real-time real-space study

Motivated by experimental developments introducing the concept of spin-orbit separation, we study the real-space real-time evolution of an excitonic wave packet using a two-orbital Hubbard model in a chain. The exciton is created by exciting an electron from a lower-energy half-filled orbital to a higher-energy empty orbital. Here we carry out the real-time dynamics of the resulting excitonic wave packet using the time-dependent density matrix renormalization group. We find clear evidence of charge-spin and spin-orbit separation in real space, by tracking the time evolution of local observables. We show that the velocity of the orbiton can be tuned varying the interorbital interactions. We also present a comparative study of the dynamics of a hole in one-orbital and two-orbital Hubbard models. Moreover, we analyze the dynamics of an exciton with spin-flip excitation, where we observe fractionalized spinons induced by Hund's interaction.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

On “incorrectnes” of the rate equation for photon density of semiconductor lasers

The authors of works [1, 2] published in Quantum Electronics assert that the rate equation for photon density with a term taking into account the contribution of spontaneous emission to the laser mode is erroneous (i.e., the spontaneous term should be excluded from consideration) and criticise works [3, 4]. In the present work, we analyse previously published papers and show that the necessity of taking into account the contribution of spontaneous emission to the laser mode follows from the quantum-mechanical rate equation for semiconductor lasers. The results obtained in [1, 2] are analysed. (paper)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Magnetic states of the quasi-one-dimensional iron chalcogenide Ba 2 FeS 3

Quasi-one-dimensional iron-based ladders and chains, with the 3d iron electronic density n=6, are attracting considerable attention. Recently, a new iron chain system Ba 2 FeS 3 , also with n=6, was prepared under high-pressure and high-temperature conditions. Here the magnetic and electronic phase diagrams are theoretically studied for this quasi-one-dimensional compound. Based on first-principles calculations, a strongly anisotropic one-dimensional electronic band behavior near the Fermi level was observed. In addition, a three-orbital electronic Hubbard model for this chain was constructed. Introducing the Hubbard and Hund couplings and studying the model via the density matrix renormalization group (DMRG) method, we studied the ground-state phase diagram. A robust staggered ↑-↓-↑-↓ AFM region was unveiled in the chain direction, consistent with our density functional theory (DFT) calculations. Furthermore, at intermediate Hubbard U coupling strengths, this system was found to display an orbital selective Mott phase (OSMP) with one localized orbital and two itinerant metallic orbitals. At very large U/W (W=bandwidth), the system displays Mott insulator characteristics, with two orbitals half-filled and one doubly occupied. Our results for high pressure Ba 2 FeS 3 provide guidance to experimentalists and theorists working on this one-dimensional iron chalcogenide chain material.

1-dimensional systems↗
DOE OSTI2022

Skyrmion superconductivity: DMRG evidence for a topological route to superconductivity

It was recently suggested that the topology of magic-angle twisted bilayer graphene's (MATBG) flat bands could provide a novel mechanism for superconductivity distinct from both weakly coupled BCS theory and the d-wave phenomenology of the high-T c cuprates. In this work, we examine this possibility using a density matrix renormalization group (DMRG) study of a model which captures the essential features of MATBG's symmetry and topology. Here, using large-scale cylinder-DMRG calculations to obtain the ground state and its excitations as a function of the electron doping, we find clear evidence for superconductivity driven by the binding of electrons into charge-2e skyrmions. Remarkably, this binding is observed even in the regime where the unscreened Coulomb repulsion is by far the largest energy scale, demonstrating the robustness of this topological, all-electronic pairing mechanism.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Electronic structure and magnetic tendencies of trilayer La 4 Ni 3 O 10 under pressure: Structural transition, molecular orbitals, and layer differentiation

Motivated by the recent observation of superconductivity in the pressurized trilayer Ruddlesden-Popper (RP) nickelate La 4 Ni 3 O 10 , we explore its structural, electronic, and magnetic properties as a function of hydrostatic pressure from first-principles calculations. We find that an orthorhombic (monoclinic)-to-tetragonal transition under pressure takes place concomitantly with the onset of superconductivity. The electronic structure of La 4 Ni 3 O 10 can be understood using a molecular trimer basis wherein n molecular subbands arise as the d z 2 orbitals hybridize strongly along the c axis within the trilayer. The magnetic tendencies indicate that the ground state at ambient pressure is formed by nonmagnetic inner planes and stripe-ordered outer planes that are antiferromagnetically coupled along the c axis, resulting in an unusual ↑, 0, ↓ stacking that is consistent with the spin density wave model previously suggested by neutron diffraction. Such a state is destabilized at the pressure where superconductivity arises. Despite the presence of d z 2 states at the Fermi level, the d x 2 –y 2 orbitals also play a key role in the electronic structure of La4Ni3O10. Finally, this active role of the d x 2 –y 2 states in the low-energy physics of the trilayer RP nickelate, together with the distinct electronic behavior of the inner and outer planes, resembles the physics of multilayer cuprates.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

High-pressure study of the low- Z rich superconductor Be 22 Re

With T c ~ 9.6K, Be 22 Re exhibits one of the highest critical temperatures among Be-rich compounds.We have carried out a series of high-pressure electrical resistivity measurements on this compound to 30 GPa. The data show that the critical temperature T c is suppressed gradually at a rate of dT c /dP = –0.05K/GPa. Using density functional theory (DFT) calculations of the electronic and phonon density of states (DOS) and the measured critical temperature, we estimate that the rapid increase in lattice stiffening in Be 22 Re overwhelms a moderate increase in the electron-ion interaction with pressure, resulting in the decrease in T c . Furthermore, high-pressure x-ray diffraction measurements show that the ambient pressure crystal structure of Be 22 Re persists to at least 154 GPa.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Benchmarking structural evolution methods for training of machine learned interatomic potentials

When creating training data for machine-learned interatomic potentials (MLIPs), it is common to create initial structures and evolve them using molecular dynamics (MD) to sample a larger configuration space. Here, we benchmark two other modalities of evolving structures, contour exploration (CE) and dimer-method (DM) searches against MD for their ability to produce diverse and robust density functional theory training data sets for MLIPs. We also discuss the generation of initial structures which are either from known structures or from random structures in detail to further formalize the structure-sourcing processes in the future. The polymorph-rich zirconium-oxygen composition space is used as a rigorous benchmark system for comparing the performance of MLIPs trained on structures generated from these structural evolution methods. Using Behler–Parrinello neural networks as our MLIP models, we find that CE and the DM searches are generally superior to MD in terms of spatial descriptor diversity and statistical accuracy.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Weakly coupled alternating S = 1 2 chains in the distorted honeycomb lattice compound Na 2 Cu 2 TeO 6

Spin- 1 2 chains with alternating antiferromagnetic (AF) and ferromagnetic (FM) couplings exhibit quantum entanglement as the integer-spin Haldane chains and might be similarly utilized for quantum computations. Such alternating AF-FM chains have been proposed to be realized in the distorted honeycomb lattice compound Na 2 Cu 2 TeO 6 , but to confirm this picture a comprehensive understanding of the exchange interactions including terms outside of the idealized model is required. Here, we employ neutron scattering to study the spin dynamics in Na 2 Cu 2 TeO 6 and accurately determine the coupling strengths through the random phase approximation and density functional theory approaches. We find the AF and FM intrachain couplings are the dominant terms in the spin Hamiltonian, while the interchain couplings are AF but perturbative. This hierarchy in the coupling strengths and the alternating signs of the intrachain couplings can be understood through their different exchange paths. Our results establish Na 2 Cu 2 TeO 6 as a weakly coupled alternating AF-FM chain compound and reveal the robustness of the gapped ground state in alternating chains under weak interchain couplings.

1-dimensional spin chains↗
DOE OSTI2020

Temporally decoherent and spatially coherent vibrations in metal halide perovskites

The long carrier lifetime and defect tolerance in metal halide perovskites (MHPs) are major contributors to the superb performance of MHP optoelectronic devices. Large polarons were reported to be responsible for the long carrier lifetime. Yet microscopic mechanisms of the large polaron formation, including the so-called phonon melting, are still under debate. In this study, time-of-flight inelastic neutron scattering experiments and first-principles density-functional theory calculations were employed to investigate the lattice vibrations (or phonon dynamics) in methylammonium lead iodide, a prototypical example of MHPs. Our findings are that optical phonons lose temporal coherence gradually with increasing temperature which vanishes at the orthorhombic-to-tetragonal structural phase transition. Surprisingly, however, we found that the spatial coherence is still retained throughout the decoherence process. We argue that the temporally decoherent and spatially coherent vibrations contribute to the formation of large polarons in this metal halide perovskite.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Where is the Quantum Spin Nematic?

We provide strong evidence of the spin-nematic state in a paradigmatic ferro-antiferromagnetic J 1 –J 2 model using analytical and density-matrix renormalization group methods. In zero field, the attraction of spin-flip pairs leads to a first-order transition and no nematic state, while pair repulsion at larger J 2 stabilizes the nematic phase in a narrow region near the pair-condensation field. A devil’s staircase of multipair condensates is conjectured for weak pair attraction. A suppression of the spin-flip gap by many-body effects leads to an order-of-magnitude contraction of the nematic phase compared to naïve expectations. Here, the proposed phase diagram should be broadly valid.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Elucidating the local atomic and electronic structure of amorphous oxidized superconducting niobium films

Qubits made from superconducting materials are a mature platform for quantum information science application, such as quantum computing. However, material-based losses are now a limiting factor in reaching the coherence times needed for applications. In particular, knowledge of the atomistic structure and properties of the circuit materials is needed to identify, understand, and mitigate material-based decoherence channels. Here, we characterize the atomic structure of the native oxide film formed on Nb resonators by comparing fluctuation electron microscopy experiments to density functional theory calculations, finding that an amorphous layer is consistent with an Nb 2 O 5 stoichiometry. Comparing x-ray absorption measurements at the Oxygen K edge with first-principles calculations, we find evidence of d-type magnetic impurities in our sample, known to cause impedance in proximal superconductors. This work identifies the structural and chemical composition of the oxide layer grown on Nb superconductors and shows that soft x-ray absorption can fingerprint magnetic impurities in these superconducting systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Coexistence of non-Abelian chiral spin liquid and magnetic order in a spin-1 antiferromagnet

We study the ground-state properties of a spin-1 Heisenberg model on a square lattice with the first- and second-nearest-neighbor antiferromagnetic couplings $J_1$ and $J_2$ and a three-spin scalar chirality term $J_\chi$. Using the density matrix renormalization group calculation, we map out a global phase diagram including various magnetic order phases and an emergent quantum spin liquid phase. The nature of the spin liquid is identified as a bosonic non-Abelian Moore-Read state from the fingerprint of the entanglement spectra and identification of a full set of topological sectors. We further unveil a stripe magnetic order coexisting with this spin liquid. Furthermore, our results not only establish a rare example of non-Abelian spin liquids in simple spin systems but also demonstrate the coexistence of fractionalized excitations and magnetic order beyond mean-field descriptions.

2-dimensional systems↗
DOE OSTI2023

Ferroelectric switching pathways and domain structure of SrBi 2 ⁢(Ta,Nb) 2 ⁢O 9 from first principles

Several families of layered perovskite oxide ferroelectrics exhibit a coupling between polarization and structural order parameters, such as octahedral rotation distortions. This coupling provides opportunities for novel electric field-based manipulation of material properties, and it also stabilizes complex domain patterns and domain-wall vortices. Among layered perovskites with such coupled orders, the Aurivillius-phase oxides SrBi 2 ⁢B 2 ⁢O 9 (B = Ta,Nb) are well-known for their excellent room-temperature ferroelectric performance. This work combines group theoretic analysis with density functional theory calculations to examine the ferroelectric switching processes of SrBi2⁢B2⁢O9. Low-energy two-step ferroelectric switching paths are identified, with polarization reversal facilitated by structural order-parameter rotations. Analysis of the domain structure reveals how the relative energetics of the coupled order parameters translates into a network of several distinct domain-wall types linked by domain-wall vortex structures. Comparisons are made between the ferroelectric switching and domain structure of SrBi 2 ⁢B 2 ⁢O 9 and those of the layered n = 2 Ruddlesden-Popper hybrid improper ferroelectrics. The results provide insight into how ferroelectric properties may be optimized by engineering the complex crystal structures of Aurivillius-phase oxides.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Nonequilibrium optical response of a one-dimensional Mott insulator

We define, compute, and analyze the nonequilibrium differential optical conductivity of the one-dimensional extended Hubbard model at half-filling after applying a pump pulse, using the time-dependent density matrix renormalization group method. The melting of the Mott insulator is accompanied by a suppression of the local magnetic moment and ensuing photogeneration of doublon-holon pairs. The differential optical conductivity reveals (i) mid-gap states related to parity-forbidden optical states and (ii) strong renormalization and hybridization of the excitonic resonance and the absorption band, yielding a Fano resonance. We offer evidence and interpret such a resonance as a signature of nonequilibrium optical excitations resembling excitonic strings, (bi)excitons, and unbound doublon-holon pairs, depending on the magnitude of the intersite Coulomb repulsion. We discuss our results in the context of pump and probe spectroscopy experiments on organic Mott insulators.

1-dimensional systems↗