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Results for “Dirac metals”

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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Micrometre-scale single-crystalline borophene on a square-lattice Cu(100) surface

Borophene, a crystalline monolayer boron sheet, is a new two-dimensional (2D) quantum material, predicted to feature tunable structure, intriguing physics and to find applications in flexible electronics, energy storage and catalysis. Nanoscale borophene flakes have been synthesized on noble-metal surfaces, but for device fabrication, one needs large single-crystal domains. In this work, we report the synthesis of borophene on a square lattice Cu(100) surface and show that incommensurate coordinations could reduce the borophene-substrate interactions and alter the borophene structures in interesting ways. Micrometer-scale single-crystal domains can form as isolated faceted islands or merge together to achieve full monolayer coverage. We have discovered a new crystal structure of borophene, with ten boron atoms and two hexagonal vacancies in the unit cell. First-principle calculations indicate that charge transfer rather than covalent bonding binds 2D boron to the copper surface, and confirm its integrity and uniformity The electronic band structure features multiple anisotropic tilted Dirac cones, heralding emergent quantum fermions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Magnetic phase transition, magnetoresistance, and anomalous Hall effect in Ga-substituted Y Mn 6 Sn 6 with a ferromagnetic kagome lattice

The HfFe 6 Ge 6- type RMn 6 Sn 6 , a metallic system consisting of ferromagnetic kagome planes of Mn, has been recently shown to be a candidate hosting topological electronic properties. In this paper, we report magnetic and electronic properties in Y Mn 6 Sn 6-x Ga x single crystals via magnetic susceptibility, electrical transport, and single-crystal neutron diffraction measurements. We show that the magnetic ground state of Y Mn 6 Sn 6-x Ga x (0 ≤ x ≤ 0.61 ) evolves from incommensurate antiferromagnet to ferromagnet with increasing Ga substitution x, a feature which is accompanied by the decrease in magnetoresistance. Furthermore, the topological Hall effect observed in the pristine compound is absent in the Ga-substituted ones; instead, the anomalous Hall effect persists which may be associated with the Berry curvature of gapped Dirac bands near the Fermi energy. These results suggest strong correlation between electronic properties and magnetism in this topological magnet that can be readily tuned via Ga substitution.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

New insight into tuning magnetic phases of RMn6Sn6 kagome metals

Abstract Predicting magnetic ordering in kagome compounds offers the possibility of harnessing topological or flat-band physical properties through tuning of the magnetism. Here, we examine the magnetic interactions and phases of ErMn 6 Sn 6 which belongs to a family of R Mn 6 Sn 6 , R = Sc, Y, Gd–Lu, compounds with magnetic kagome Mn layers, triangular R layers, and signatures of topological properties. Using results from single-crystal neutron diffraction and mean-field analysis, we find that ErMn 6 Sn 6 sits close to the critical boundary separating the spiral-magnetic and ferrimagnetic ordered states typical for non-magnetic versus magnetic R layers, respectively. Finding interlayer magnetic interactions and easy-plane Mn magnetic anisotropy consistent with other members of the family, we predict the existence of a number of temperature and field dependent collinear, noncollinear, and noncoplanar magnetic phases. We show that thermal fluctuations of the Er magnetic moment, which act to weaken the Mn-Er interlayer magnetic interaction and quench the Er magnetic anisotropy, dictate magnetic phase stability. Our results provide a starting point and outline a multitude of possibilities for studying the behavior of Dirac fermions in R Mn 6 Sn 6 compounds with control of the Mn spin orientation and real-space spin chirality.

36 MATERIALS SCIENCE↗
NASA NTRS1984

Statistical mechanics of light elements at high pressure. VI - Liquid-state calculations with Thomas-Fermi-Dirac theory

A model free energy is developed for hydrogen-helium mixtures based on solid-state Thomas-Fermi-Dirac calculations at pressures relevant to the interiors of giant planets. Using a model potential similar to that for a two-component plasma, effective charges for the nuclei (which are in general smaller than the actual charges because of screening effects) are parameterized, being constrained by calculations at a number of densities, compositions, and lattice structures. These model potentials are then used to compute the equilibrium properties of H-He fluids using a charged hard-sphere model. The results find critical temperatures of about 0 K, 500 K, and 1500 K, for pressures of 10, 100, and 1000 Mbar, respectively. These phase separation temperatures are considerably lower (approximately 6,000-10,000 K) than those found from calculations using free electron perturbation theory, and suggest that H-He solutions should be stable against phase separation in the metallic zones of Jupiter and Saturn.

Macfarlane, J. J.↗
DOE OSTI2020

Temperature dependence of electron-phonon interactions in vanadium

First-principles calculations were used to study the Fermi surface of body-centered cubic vanadium at elevated temperatures. Supercell calculations accounted for effects of thermal atom displacements on band energies, and band unfolding was used to project the spectral weight of the electron states into the Brillouin zone of a standard bcc unit cell. An electronic topological transition (ETT, or Lifshitz transition) occurred near the Γ point with increasing temperature, but the large thermal smearings from the atomic disorder and the Fermi-Dirac distribution reduced the effect of this ETT on the electron-phonon interactions. The phonon dispersions showed thermal stiffening of their Kohn anomalies near the Γ point and of the longitudinal N phonon mode. Finally, in general the effects of the ETT were overcome by the thermal smearing of the Fermi surface that reduces the spanning vector densities for anomalous phonon modes.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Magnetism and charge density wave order in kagome FeGe

Electron correlations often lead to emergent orders in quantum materials, and one example is the kagome lattice materials where topological states exist in the presence of strong correlations between electrons. This arises from the features of the electronic band structure that are associated with the kagome lattice geometry: flat bands induced by destructive interference of the electronic wavefunctions, topological Dirac crossings, and a pair of van Hove singularities. Various correlated electronic phases have been discovered in kagome lattice materials, including magnetism, charge density waves, nematicity, and superconductivity. Recently, a charge-density wave was discovered in the magnetic kagome FeGe, providing a platform for understanding the interplay between charge order and magnetism in kagome materials. Here, we observe all three electronic signatures of the kagome lattice in FeGe using angle-resolved photoemission spectroscopy. The presence of van Hove singularities near the Fermi level is driven by the underlying magnetic exchange splitting. Furthermore, we show spectral evidence for the charge-density wave as gaps near the Fermi level. Furthermore, our observations point to the magnetic interaction-driven band modification resulting in the formation of the charge-density wave, and indicate an intertwined connection between the emergent magnetism and charge order in this moderately-correlated kagome metal.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Magnetoresistance effects in cadmium arsenide thin films

In-plane magnetoresistance effects in the three-dimensional Dirac semimetal cadmium arsenide are studied as a function of film growth orientation, film thickness and surface Fermi level. For films with the Fermi level near the bulk nodes, which are gapped for very thin films, a pronounced planar Hall effect is observed due to the combination of magnetoresistance effects from the Berry phase and orbital magnetoresistance. At high Fermi levels, surface state transport produces weaker magnetoresistance effects. Furthermore, the results are discussed in the context of detecting signatures of the chiral anomaly.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Topological Surface and Bulk States in Dirac Semimetal Alpha-Sn Thin Films

Supported by this DOE grant, we made significant advancements in the study and application of topological surface states (TSS) in topological Dirac semimetal (TDS) α-Sn thin films. Our key findings include: (1) the successful growth of TDS α-Sn thin films via sputtering, an industry-friendly technique, on Si and InSb substrates, marking a breakthrough over previous molecular beam epitaxy methods, (2) the demonstration of enhanced damping in adjacent NiFe thin films due to the TSS of α-Sn, (3) the first observation of a strong bilinear magneto-electric resistance (BMER) effect in TDS materials at room temperature, with responses surpassing previous results, (4) the identification of quantum oscillations in α-Sn thin films associated with the TSS, revealing critical quantum transport characteristics such as Berry phase and quantum mobility, (5) the first experimental observation of negative magnetoresistance in α-Sn, and (6) the demonstration of spinorbit torque-driven, field-free magnetization switching in an α-Sn/Ag/CoFeB trilayer, achieving efficiency levels higher than conventional heavy-metal-based structures, highlighting the essential role of TSS in enabling the switching process.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Electronic structure of the kagome metal YbTi 3 Bi 4 studied using torque magnetometry

This study investigates the electronic structure of the kagome metal YbTi 3 ⁢Bi 4 using high-field torque magnetometry. The torque signal measured at a maximum field of 41.5 T reveals clear de Haas–van Alphen (dHvA) oscillations with a major frequency peak at F δ ~ 130 T. By rotating the sample at various tilt angles Θ, we observed that F δ exhibits a nearly 1/cos⁡Θ dependence, indicating the presence of a quasi-two-dimensional (2D) Fermi surface (FS) in YbTi 3 ⁢Bi 4 . This argument is further supported by the detection of a forward-leaning, sawtoothlike waveform in the dHvA effect, a hallmark of 2D FS characteristics. Notably, we identified two high-frequency peaks near F χ ~ 1900 T and F λ ~ 5600 T; however, these peaks quickly disappear at Θ greater than 21°. To better understand experimental observations, we computed the electronic band structure and FS using ab initio density-functional theory (DFT). The electronic bands reveal the presence of several Dirac points, flat bands, and van Hove singularities near the Fermi level. Five bands cross the Fermi level and contribute to the FS of this material. The FS comprises cylindrical sheets, with theoretical frequencies from the FS pockets aligning well with the experimental dHvA frequencies. Several FS parameters characterizing F δ were determined by analyzing the temperature and field dependence of the dHvA oscillations using the Lifshitz-Kosevich theory. Further, the detailed electronic properties presented in this work provide critical insights into the electronic structure of YbTi 3 ⁢Bi 4 and other titanium-based kagome compounds.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Less Common Topological Phenomena in Bulk Materials

"Prediction and subsequent discovery of topological insulators is considered to be one of the main results in condensed matter physics in the last decades. Not surprisingly, it has received major attention of both researchers and funding agencies. This attention is well-deserved; yet, one cannot but note that nearly all this research revolves about essentially the same concept: electronic excitations with linear dispersion, covering, of course, such diverse and intriguing phenomena as topological insulator, bulk Dirac states (or Weyl, if not spin degenerate), Mayorana fermions. In this project, we will address, mainly, other topological phenomena, such as topologically nontrivial magnetic patterns (as, for instance, topological Hall and related phenomena). Specifically, we propose three interrelated trusts: (1) Time-reversal symmetry breaking nonrelativistic antiferromagnets, called altermagnets. These are materials that break Kramers degeneracy of electronic bands, despite having zero net magnetization by symmetry and being fully collinear, and not necessarily non-centrosymmetric. The corresponding band structure is very similar to the band structure in non-centrosymmetric spin-orbital materials, but materials that we propose to study are distinctly different, first and foremost in the sense that despite sharing many aspects of their electronic properties with the latter, they break the time-reversal symmetry without either spin-orbit coupling or lack of inversion symmetry. (2) Topologically nontrivial magnetic spirals. The PI has been engaged with the experimental group of Dr. Ghimire at GMU investigating Dirac materials with helical magnetism, based on stacked magnetic Kagome layers, with a generic formula of RMn6Sn6. In particular, Y Mn6Sn6 demonstrates a component of the Hall effect that is naturally interpreted in terms of a topological spin texture, as well as linear magnetoresistance. Our calculation identify Dirac states that are robust with respect to the spiral formation, and let us derive an advance mean-field model explaining the observed phase diagram. This model predicted four distinct phases, with very distinct properties, which have now been seen in neutron experiments. The same compound is known to demonstrate topological Hall effect in a particular magnetic phase, and only at elevated temperature. Based on our understanding of the phase diagram, we have worked out a phenomenological theory of a chiral (skyrmionic) response to an external magnetic field, similar to the nematic response to external strain in Fe-based superconductors, which is possible in a centrosymmetric lattice and without interplanar Dzyaloshinskii-Moriya interaction. This phenomenological theory agrees quantitatively with the experiment. It is in our plans to research other similar materials for this effect. (3) Search for 3D analogues of Fe-based superconductors. We want to investigate materials that can be viewed as 3D analogues of FeSe. Specifically, we want materials that are good metals and host antiferromagnetism, which can be suppressed by pressure and generate an s-wave superconductivity, as in Fe-based superconductors. We have in mind some candidates already. This work will proceed in close collaboration with the experimental group of Prof. Nirmal Ghimire in the same department, whose expertise lies in sample making, magnetometry and transport measurements of materials with complex magnetic structures."

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Molecular beam epitaxy of PdO on MgO (001)

PdO, widely used in catalysis in powder form for decades, has been predicted recently to be a Dirac semimetal. Synthesis of high-quality single crystals of this material is thus of great interest. Here, by using ozone-assisted molecular beam epitaxy, PdO thin films were grown on a MgO (001) substrate. X-ray diffraction and transmission electron microscopy indicate the film is a / b axis oriented, with the c axis lying in plane. Fully oxygenated PdO films have a low density of holelike carriers, and are insulating at the lowest temperatures. Our density functional theory calculations using the Heyd-Scuseria-Ernzerhof exchange-correlation functional suggest a ~1.0 eV band gap at the M point, where the gap can be reduced by tensile strain along the c axis and the bands begin to invert when the tensile strain is as high as 18%. Although tensile strain of this magnitude is experimentally not viable using epitaxy, electrons can be doped by oxygen reduction. Finally, our results emphasize the need for careful consideration of electron correlation effects and stoichiometry in ab initio modeling of topological semimetals involving transition metal oxides.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Interwoven atypical quantum states in CeLiBi 2

Here we report the discovery of CeLiBi 2 , the first example of a material in the tetragonal CeTX 2 ( T = transition metal; X = pnictogen) family wherein an alkali cation replaces the typical transition metal. Magnetic susceptibility and neutron powder diffraction measurements are consistent with a crystal-field Γ 6 ground-state Kramers doublet that orders antiferromagnetically below T N = 3.4 K with an incommensurate propagation wave vector k = ( 0, 0.0724(4), 0.5) that generates a nanometric modulation of the magnetic structure. The best model of the ordered state is an elliptical cycloid with Ce moments primarily residing in the ab plane. This is highly unusual, as all other Γ 6 CeTX 2 members order ferromagnetically. Further, we observe an atypical hard-axis metamagnetic transition at 2 T in magnetostriction, magnetization, and resistivity measurements. CeLiBi 2 is a rare example of a highly conductive material with dominant skew scattering leading to a large anomalous Hall effect. Quantum oscillations with five frequencies arise in magnetostriction and magnetic susceptibility data to T = 30 K and μ 0 H = 55 T, which indicate small Fermi pockets of light carriers with effective masses as low as 0.07 m e . Density functional theory calculations indicate that square-net Dirac-like Bi-p bands are responsible for these ultralight carriers. Together, our results show that CeLiBi 2 enables multiple atypical magnetic and electronic properties in a single clean material.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Electrical transport and torque magnetometry studies of the kagome compound LuV 6 ⁢Sn 6 under high magnetic fields

We present a comprehensive investigation of the kagome metal LuV 6 ⁢Sn 6 through magnetotransport and torque magnetometry studies in magnetic fields up to 41 T and temperatures as low as 0.3 K. Magnetoresistance measurements up to 31 T reveal clear Shubnikov–de Haas (SdH) oscillations with two dominant frequency peaks: 𝐹 𝛼 =12 T and 𝐹 𝛽 =155 T. The Berry phase Φ 𝐁 , calculated from Landau level fan diagrams, indicates a nontrivial topology for both the 𝛼- and 𝛽-orbits. To explore the possibility of higher-frequency signals in LuV 6 ⁢Sn 6 , we employed another technique: torque magnetometry. Torque measured with applied fields up to 41 T reveals clear de Haas–van Alphen (dHvA) oscillations, with frequency signals as high as 10 kT. Angular and temperature-dependent quantum oscillation measurements allowed us to extract the effective mass of charge carriers and map the Fermi surface of LuV 6 ⁢Sn 6 . To complement the experimental findings, we performed electronic band structure and Fermi surface calculations. The electronic bands of LuV 6 ⁢Sn 6 reveal intriguing features, including flat bands, van Hove singularities, and Dirac points near the Fermi level. Two bands cross the Fermi level, contributing a deformed cylindrical shape at the Γ-point and small chainlike Fermi surfaces near the Brillouin zone boundaries. Theoretical quantum oscillation frequencies derived from Fermi surface cross-sectional areas align well with experimental SdH and dHvA results. These combined experimental and theoretical insights provide a deeper understanding of the electronic structure of LuV 6 ⁢Sn 6 and establish the foundation for exploring electronic properties in other vanadium- and titanium-based kagome systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Manipulating topological properties in Bi 2 Se 3 / BiSe /transition metal dichalcogenide heterostructures with interface charge transfer

Heterostructures of topological insulator Bi 2 Se 3 on transition metal dichalcogenides (TMDCs) offer a new materials platform for studying novel quantum states by exploiting the interplay among topological orders, charge orders and magnetic orders. Here, the diverse interface attributes, such as material combination, charge re-arrangement, defect and strain, can be utilized to manipulate the quantum properties of this class of materials. Recent experiments of Bi 2 Se 3 /NbSe 2 heterostructures show signatures of strong Rashba band splitting due to the presence of a BiSe buffer layer, but the atomic level mechanism is not fully understood. We conduct first-principles studies of the Bi 2 Se3/BiSe/TMDC heterostructures with five different TMDC substrates (1T phase VSe 2 , MoSe 2 , TiSe 2 , and 2H phase NbSe 2 , MoSe 2 ). We find significant charge transfer at both BiSe/TMDC and Bi 2 Se 3 /BiSe interfaces driven by the work function difference, which stabilizes the BiSe layer as an electron donor and creates interface dipole. The electric field of the interface dipole breaks the inversion symmetry in the Bi 2 Se 3 layer, leading to the giant Rashba band splitting in two quintuple layers and the recovery of the Dirac point in three quintuple layers, with the latter otherwise only occurring in thicker samples with at least six Bi 2 Se 3 quintuple layers. Besides, we find that strain can significantly affect the charge transfer at the interfaces. Our study presents a promising avenue for tuning topological properties in heterostructures of two-dimensional materials, with potential applications in quantum devices.

36 MATERIALS SCIENCE↗
NASA NTRS1992

Theoretical investigation of gas-surface interactions

The investigation into the appearance of intruder states from the negative continuum when some of the two-electron integrals were omitted was completed. The work shows that, provided all integrals involving core contracted functions in an atomic general contraction are included, or that the core functions are radially localized, meaningful results are obtained and intruder states do not appear. In the area of program development, the Dirac-Hartree-Fock (DHF) program for closed-shell polyatomic molecules was extended to permit Kramers-restricted open-shell DHF calculations with one electron in an open shell or one hole in a closed shell, or state-averaged DHF calculations over several particle or hole doublet states. One application of the open-shell code was to the KO molecule. Another major area of program development is the transformation of integrals from the scalar basis in which they are generated to the 2-spinor basis employed in parts of the DHF program, and hence to supermatrix form. Particularly concerning the omission of small component integrals, and with increase in availability of disk space, it is now possible to consider transforming the integrals. The use of ordered integrals, either in the scalar basis or in the 2-spinor basis, would considerably speed up the construction of the Fock matrix, and even more so if supermatrices were constructed. A considerable amount of effort was spent on analyzing the integral ordering and tranformation for the DHF program. The work of assessing the reliability of the relativistic effective core potentials (RECPs) was continued with calculation of the group IV monoxides. The perturbation of the metal atom provided by oxygen is expected to be larger than that provided by hydrogen and thus provide a better test of the qualification of the RECPs. Calculations on some platinum hydrides were carried out at nonrelativistic (NR), perturbation theory (PT) and DHF levels. Reprints of four papers describing this work are included.

Dyall, Kenneth G.↗
DOE OSTI2023

Proximity-enhanced valley Zeeman splitting at the WS 2 /graphene interface

The valley Zeeman physics of excitons in monolayer transition metal dichalcogenides provides valuable insight into the spin and orbital degrees of freedom inherent to these materials. Being atomically-thin materials, these degrees of freedom can be influenced by the presence of adjacent layers, due to proximity interactions that arise from wave function overlap across the 2D interface. Here, we report 60 T magnetoreflection spectroscopy of the A- and B- excitons in monolayer WS 2 , systematically encapsulated in monolayer graphene. While the observed variations of the valley Zeeman effect for the A- exciton are qualitatively in accord with expectations from the bandgap reduction and modification of the exciton binding energy due to the graphene-induced dielectric screening, the valley Zeeman effect for the B- exciton behaves markedly different. We investigate prototypical WS 2 /graphene stacks employing first-principles calculations and find that the lower conduction band of WS 2 at the <?CDATA $K/K^{^{\prime}}$?> K / K ′ valleys (the <:tex-math><?CDATA $\mathrm{CB}^-$?> C B − band) is strongly influenced by the graphene layer on the orbital level. Specifically, our detailed microscopic analysis reveals that the conduction band at the Q point of WS 2 mediates the coupling between <?CDATA $\mathrm{CB}^-$?> C B − and graphene due to resonant energy conditions and strong coupling to the Dirac cone. This leads to variations in the valley Zeeman physics of the B- exciton, consistent with the experimental observations. Our results therefore expand the consequences of proximity effects in multilayer semiconductor stacks, showing that wave function hybridization can be a multi-step energetically resonant process, with different bands mediating the interlayer interactions. Such effects can be further exploited to resonantly engineer the spin-valley degrees of freedom in van der Waals and moiré heterostructures.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Dimensionality-Mediated Semimetal-Semiconductor Transition in Ultrathin PtTe 2 Films

Platinum ditelluride (PtTe2), a type-II Dirac semimetal, remains semimetallic in ultrathin films down to just two tri-atomic layers (TLs) with a negative gap of -0.36 eV. Further reduction of the film thickness to a single TL induces a Lifshitz electronic transition to a semiconductor with a large positive gap of +0.79 eV. This transition is evidenced by experimental band structure mapping of films prepared by layer-resolved molecular beam epitaxy, and by comparing the data to first-principles calculations using a hybrid functional. The results demonstrate a novel electronic transition at the two-dimensional limit through film thickness control.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Extremely large magnetoresistance in high-mobility SrNbO 3 /SrTiO 3 heterostructures

In this report an extremely large linear magnetoresistance (LMR) is a ubiquitous phenomenon emerging from topological Dirac and Weyl semimetals. However, the connection between an LMR and a nontrivial topology is under extensive debate. In this paper, by precisely controlling the thickness of SrNbO 3 thin films grown on SrTiO 3 substrates, we observe an LMR over a large carrier density range with a magnetoresistance as high as 150000% at a carrier density n~10 21 cm -3 , far away from the quantum-limit regime. The temperature-, magnetic-field-, and carrier-density-dependent LMR in SrNbO 3 /SrTiO 3 heterostructures provides compelling evidence of a mobility-driven LMR in coherent electronic systems. Our results uncover the general principle of an LMR and shed light on proper categorization of transport properties in topological and correlated materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗