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At least 577 records · Page 32
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Magnetization orientation-dependent Shubnikov-de Haas oscillations in ferromagnetic Weyl semimetal Co 3 Sn 2 S 2

We report a study of Shubnikov–de Haas oscillations in high-quality single crystals of ferromagnetic Weyl semimetal Co 3 Sn 2 S 2 . The Fermi surfaces resolved in our experiments are three-dimensional and reflect an underlying trigonal crystallographic symmetry. Combined with density functional calculations, we identify that multiple Fermi surfaces in the system—of both electron and hole nature—arise from the energy dispersion of the (spin-orbit gapped) mirror-protected nodal rings. We observe an evolution of the Fermi surfaces with in-plane magnetic fields, in contrast to field perpendicular to the kagome lattice planes, which has little effect. Viewed alongside the easy-axis anisotropy of the system, our observation reveals an evolution of the electronic structure of Co 3 Sn 2 S 2 —including the Weyl points—with the ferromagnetic moment orientation. Through the case study of Co 3 Sn 2 S 2 , our results provide concrete experimental evidence of an anisotropic interplay via spin-orbit coupling between the magnetic degrees of freedom and electronic band singularities, which has long been expected in semimetallic and metallic magnetic systems.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Field-tailoring quantum materials via magneto-synthesis: metastable metallic and magnetically suppressed phases in a trimer iridate

We demonstrate that applying modest magnetic fields (< 0.1 T) during high-temperature crystal growth can profoundly alter the structure and ground state of a spin-orbit-coupled, antiferromagnetic trimer lattice. Using BaIrO₃ as a model system, whose ground state is intricately dictated by the trimer lattice, we show that magneto-synthesis , a field-assisted synthesis approach, stabilizes a structurally compressed, metastable metallic and magnetically suppressed phases inaccessible via conventional methods. These effects include a 0.85% reduction in unit cell, 4-order-of-magnitude decrease in resistivity, a 10-fold enhancement of the Sommerfeld coefficient, and the collapse of long-range magnetic order -- all intrinsic and bulk in origin. First-principles calculations confirm that the field-stabilized structure lies substantially above the ground state in energy, highlighting its metastable character. These large, coherent and correlated changes across multiple bulk properties, unlike those caused by dilute impurities, defects or off-stoichiometry, point to an intrinsic field-induced mechanism. The findings establish magneto-synthesis as a powerful new pathway for accessing non-equilibrium quantum phases in strongly correlated materials.

magneto-synthesis↗
DOE OSTI2026

Altermagnetism, kagome flat band, and Weyl fermion states in magnetically intercalated transition metal dichalcogenides

Altermagnetic (AM) compounds have recently emerged as a promising platform for realizing unconventional quantum phases, enabled by their unique spin-split band structure at zero net magnetization. Here, we present a first-principles investigation of magnetically intercalated transition metal dichalcogenides (TMDs) of the form XY 4 Z 8 (X = Mn, Fe, Co, Ni, Cr, or V; Y = Nb or Ta; and Z = Se or S), identifying a subset of new versatile AM candidates. Our results establish a systematic correlation between interatomic geometry, quantified by the ratio of interlayer to intralayer spacing, and the magnetic ground states. Systems with A-type antiferromagnetic order exhibit momentum-dependent spin splitting consistent with AM behavior. The combination of the AM spin-splitting and the spin-orbit coupling leads to the emergence of Weyl nodes together with the corresponding topological Fermi arc surface states. Moreover, we identify flat bands near the Fermi level that originate from the intercalant-induced formation of an effective kagome-like sublattice in the TMD layer. These results collectively establish magnetically intercalated TMDs as a promising platform for engineering altermagnetism, flat bands, and Weyl fermions within a single material family, facilitating the development of topological and spintronic applications.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Giant anomalous Nernst signal in the antiferromagnet YbMnBi 2

A large anomalous Nernst effect (ANE) is crucial for thermoelectric energy conversion applications because the associated unique transverse geometry facilitates module fabrication. Topological ferromagnets with large Berry curvatures show large ANEs; however, they face drawbacks such as strong magnetic disturbances and low mobility due to high magnetization. Herein, we demonstrate that YbMnBi 2 , a canted antiferromagnet, has a large ANE conductivity of ~10 A m –1 K –1 that surpasses large values observed in other ferromagnets (3–5 A m –1 K –1 ). The canted spin structure of Mn guarantees a non-zero Berry curvature, but generates only a weak magnetization three orders of magnitude lower than that of general ferromagnets. The heavy Bi with a large spin–orbit coupling enables a large ANE and low thermal conductivity, whereas its highly dispersive p x/y orbitals ensure low resistivity. The high anomalous transverse thermoelectric performance and extremely small magnetization make YbMnBi 2 an excellent candidate for transverse thermoelectrics.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2020

Odd- and even-denominator fractional quantum Hall states in monolayer WSe 2

Monolayer semiconducting transition-metal dichalcogenides (TMDs) represent a unique class of two-dimensional (2D) electron systems. Their atomically thin structure facilitates gate tunability just like graphene does, but unlike graphene, TMDs have the advantage of a sizable band gap and strong spin–orbit coupling. Measurements under large magnetic fields have revealed an unusual Landau level (LL) structure, distinct from other 2D electron systems. However, owing to the limited sample quality and poor electrical contact, probing the lowest LLs has been challenging, and observation of electron correlations within the fractionally filled LL regime has not been possible. Here, through bulk electronic compressibility measurements, we investigate the LL structure of monolayer WSe 2 in the extreme quantum limit, and observe fractional quantum Hall states in the lowest three LLs. The odd-denominator fractional quantum Hall sequences demonstrate a systematic evolution with the LL orbital index, consistent with generic theoretical expectations. In addition, we observe an even-denominator state in the second LL that is expected to host non-Abelian statistics. Finally, our results suggest that the 2D semiconductors can provide an experimental platform that closely resembles idealized theoretical models in the quantum Hall regime.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Engineering metal oxidation using epitaxial strain

The oxides of platinum group metals are promising for future electronics and spintronics due to the delicate interplay of spin-orbit coupling and electron correlation energies. However, their synthesis as thin films remains challenging due to their low vapour pressures and low oxidation potentials. Here we show how epitaxial strain can be used as a control knob to enhance metal oxidation. Using Ir as an example, we demonstrate the use of epitaxial strain in engineering its oxidation chemistry, enabling phase-pure Ir or IrO 2 films despite using identical growth conditions. The observations are explained using a density-functional-theory-based modified formation enthalpy framework, which highlights the important role of metal-substrate epitaxial strain in governing the oxide formation enthalpy. We also validate the generality of this principle by demonstrating epitaxial strain effect on Ru oxidation. The IrO 2 films studied in our work further revealed quantum oscillations, attesting to the excellent film quality. The epitaxial strain approach we present could enable growth of oxide films of hard-to-oxidize elements using strain engineering.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Weyl, Dirac and high-fold chiral fermions in topological quantum matter

Quantum materials hosting Weyl fermions have opened a new era of research in condensed matter physics. First proposed in 1929 in the context of particle physics, Weyl fermions have yet to be observed as elementary particles. In 2015, Weyl fermions were detected as collective electronic excitations in the strong spin–orbit coupled material tantalum arsenide, TaAs. This discovery was followed by a flurry of experimental and theoretical explorations of Weyl phenomena in materials. Weyl materials naturally lend themselves to the exploration of the topological index associated with Weyl fermions and their divergent Berry curvature field, as well as the topological bulk–boundary correspondence, giving rise to protected conducting surface states. Here, we review the broader class of Weyl topological phenomena in materials, starting with the observation of emergent Weyl fermions in the bulk and Fermi arc states on the surface of the TaAs family of crystals by photoemission spectroscopy. We then discuss several exotic optical and magnetic responses observed in these materials, as well as progress in developing related chiral materials. We discuss the conceptual development of high-fold chiral fermions, which generalize Weyl fermions, and we review the observation of high-fold chiral fermion phases by taking the rhodium silicide, RhSi, family of crystals as a prime example. Lastly, we discuss recent advances in Weyl line phases in magnetic topological materials. With this Review, we aim to provide an introduction to the basic concepts underlying Weyl physics in condensed matter, and to representative materials and their electronic structures and topology as revealed by spectroscopic studies. Finally, we hope this work serves as a guide for future theoretical and experimental explorations of chiral fermions and related topological quantum systems with potentially enhanced functionalities.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Isolation and characterization of a californium metallocene

Californium (Cf) is currently the heaviest element accessible above microgram quantities. Cf isotopes impose severe experimental challenges due to their scarcity and radiological hazards. Consequently, chemical secrets ranging from the accessibility of 5f/6d valence orbitals to engage in bonding, the role of spin–orbit coupling in electronic structure, and reactivity patterns compared to other f elements, remain locked. Organometallic molecules were foundational in elucidating periodicity and bonding trends across the periodic table, with a twenty-first-century renaissance of organometallic thorium (Th) through plutonium (Pu) chemistry, and to a smaller extent americium (Am), transforming chemical understanding. Yet, analogous curium (Cm) to Cf chemistry has lain dormant since the 1970s. Here, we revive air-/moisture-sensitive Cf chemistry through the synthesis and characterization of [Cf(C 5 Me 4 H) 2 Cl 2 K(OEt 2 )] n from two milligrams of 249 Cf. This bent metallocene motif, not previously structurally authenticated beyond uranium (U), contains the first crystallographically characterized Cf–C bond. Analysis suggests the Cf–C bond is largely ionic with a small covalent contribution. Lowered Cf 5f orbital energy versus dysprosium (Dy) 4f in the colourless, isoelectronic and isostructural [Dy(C 5 Me 4 H) 2 Cl 2 K(OEt 2 )] n results in an orange Cf compound, contrasting with the light-green colour typically associated with Cf compounds.

Chemical bonding↗
DOE OSTI2020

Valence band electronic structure of the van der Waals ferromagnetic insulators: VI 3 and CrI 3

Ferromagnetic van der Waals (vdW) insulators are of great scientific interest for their promising applications in spintronics. It has been indicated that in the two materials within this class, CrI 3 and VI 3 , the magnetic ground state, the band gap, and the Fermi level could be manipulated by varying the layer thickness, strain or doping. To understand how these factors impact the properties, a detailed understanding of the electronic structure would be required. However, the experimental studies of the electronic structure of these materials are still very sparse. Here, we present the detailed electronic structure of CrI 3 and VI 3 measured by angle-resolved photoemission spectroscopy (ARPES). Our results show a band-gap of the order of 1 eV, sharply contrasting some theoretical predictions such as Dirac half-metallicity and metallic phases, indicating that the intra-atomic interaction parameter (U) and spin-orbit coupling (SOC) were not properly accounted for in the calculations. We also find significant differences in the electronic properties of these two materials, in spite of similarities in their crystal structure. In CrI 3 , the valence band maximum is dominated by the I 5p, whereas in VI 3 it is dominated by the V 3d derived states. Our results represent valuable input for further improvements in the theoretical modeling of these systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Real- and momentum-space description of the excitons in bulk and monolayer chromium tri-halides

Excitons with large binding energies ~2–3 eV in CrX 3 have been characterized as being localized (Frenkel) excitons that emerge from the atomic d – d transitions between the Cr-3d-t 2g and e g orbitals. The argument has gathered strength in recent years as the excitons in recently made monolayers are found at almost the same energies as the bulk. The Laporte rule, which restricts such parity forbidden atomic transitions, can relax if a symmetry-breaking mechanism is present. While what can be classified as a purely Frenkel exciton is a matter of definition, we show using an advanced first principles parameter-free approach that these excitons in CrX 3 , in both its bulk and monolayer variants, have band origin and it is the dp hybridization between Cr and X that primarily acts as the symmetry-breaking mechanism that relaxes the Laporte rule. We show that the character of these excitons is mostly determined by the Cr-d orbital manifold, nevertheless, the fractions of the spectral weight shared with the ligand halogen states increases as the dp hybridization enhances. The hybridization enhances as the halogen atom becomes heavier, bringing the X-p states closer to the Cr-d states in the sequence Cl → Br → I, with an attendant increase in exciton intensity and a decrease in binding energy. By applying a range of different kinds of perturbations that qualitatively mimics the effects originating from the missing vertex in self-energy, we show that moderate changes to the two-particle Hamiltonian that essentially modifies the Cr-d-X-p hybridization, can alter both the intensities and positions of the exciton peaks. A detailed analysis of several deep-lying excitons, with and without strain, elucidates the fact that the exciton is most Frenkel-like in CrCl 3 and CrBr 3 and acquires mixed Frenkel–Wannier character in CrI 3 , making the excitons in CrI 3 most susceptible to environmental screening and spin–orbit coupling.

36 MATERIALS SCIENCE↗
DOE OSTI2023

A clean ballistic quantum point contact in strontium titanate

The perovskite oxide strontium titanate (SrTiO 3 ) combines electrostatic tunability, superconductivity and spin–orbit coupling, and is of potential use in the development of quantum devices. However, exploring quantum effects in SrTiO 3 nanostructures is challenging because of the presence of disorder. Here, in this work, we report high-mobility, gate-tunable devices in SrTiO 3 that have ballistic constrictions and clean normal-state conductance quantization. Our devices are based on SrTiO 3 two-dimensional electron gas channels that have a thin hafnium oxide barrier layer between the channel and an ionic liquid gate. Conductance plateaus show twofold degeneracy that persists for magnetic fields of at least 5 T. This is above what is expected from the g factors extracted at high fields and could be a signature of electron pairing extending outside the superconducting regime.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Excited state dynamics of azanaphthalenes reveal opportunities for the rational design of photoactive molecules

Abstract Various photoactive molecules contain motifs built on aza-aromatic heterocycles, although a detailed understanding of the excited state photophysics and photochemistry in such systems is not fully developed. To help address this issue, the non-adiabatic dynamics operating in azanaphthalenes under hexane solvation was studied following 267 nm excitation using ultrafast transient absorption spectroscopy. Specifically, the species quinoline, isoquinoline, quinazoline, quinoxaline, 1,6-naphthyridine, and 1,8-naphthyridine were investigated, providing a systematic variation in the relative positioning of nitrogen heteroatom centres within a bicyclic aromatic structure. Our results indicate considerable differences in excited state lifetimes, and in the propensity for intersystem crossingvsinternal conversion across the molecular series. The overall pattern of behaviour can be explained in terms of potential energy barriers and spin-orbit coupling effects, as demonstrated by extensive quantum chemistry calculations undertaken at the SCS-ADC(2) level of theory. The fact that quantum chemistry calculations can achieve such detailed and nuanced agreement with experimental data across a full set of six molecules exhibiting subtle variations in their composition provides an excellent example of the current state-of-the-art and is indicative of future opportunities for rational design of photoactive molecules.

Chemistry↗
DOE OSTI2021

Skyrmion control of Majorana states in planar Josephson junctions

Planar Josephson junctions provide a versatile platform, alternative to the nanowire-based geometry, for the generation of the Majorana bound states, due to the additional phase tunability of the topological superconductivity. The proximity induction of chiral magnetism and superconductivity in a two-dimensional electron gas showed remarkable promise to manipulate topological superconductivity. Here, we consider a Josephson junction involving a skyrmion crystal and show that the chiral magnetism of the skyrmions can create and control the Majorana bound states without the requirement of an intrinsic Rashba spin-orbit coupling. Interestingly, the Majorana bound states in our geometry are realized robustly at zero phase difference at the junction. The skyrmion radius, being externally tunable by a magnetic field or a magnetic anisotropy, brings a unique control feature for the Majorana bound states.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Critical role of orbital hybridization in the Dzyaloshinskii-Moriya interaction of magnetic interfaces

Dzyaloshinskii-Moriya interaction (DMI), an interfacial spin-orbit coupling (ISOC)-related effect, has become foundational for spintronic research and magnetic memory and computing technologies. However, the underlying mechanism of DMI, including the quantitative role of ISOC, has remained a long-standing unsettled problem due to the great challenge in quantifying and widely tuning ISOC strength in a strong DMI material system. Here, we find that DMI, ISOC, and orbital hybridization at the model magnetic interface Au 1-x Pt x /Co can be quantified and tuned significantly at the same time through the composition of the Au 1-x Pt x , without varying the bulk SOC and the electronegativity. From this ability, we establish that the widespread expectation that DMI should scale in linear proportion to ISOC breaks down at the Au 1-x Pt x /Co interface where degree of orbital hybridization varies with the Au 1-x Pt x composition and that the unexpected DMI behaviors can be understood well by the critical role of orbital hybridization. Our study provides a quantitative frame for comprehensively understanding interfacial DMI of various magnetic interfaces and establishes orbital hybridization as a new degree of freedom for controlling DMI in high-performance chiral domain wall/skyrmion devices and ultrafast magnetic tunnel junctions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Imaging real-space flat band localization in kagome magnet FeSn

Kagome lattices host flat bands due to their frustrated lattice geometry, which leads to destructive quantum interference of electron wave functions. Here, we report imaging of the kagome flat band localization in real-space using scanning tunneling microscopy. We identify both the Fe 3 Sn kagome lattice layer and the Sn 2 honeycomb layer with atomic resolution in kagome antiferromagnet FeSn. On the Fe 3 Sn lattice, at the flat band energy determined by the angle resolved photoemission spectroscopy, tunneling spectroscopy detects an unusual state localized uniquely at the Fe kagome lattice network. We further show that the vectorial in-plane magnetic field manipulates the spatial anisotropy of the localization state within each kagome unit cell. Our results are consistent with the real-space flat band localization in the magnetic kagome lattice. We further discuss the magnetic tuning of flat band localization under the spin–orbit coupled magnetic kagome lattice model.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Switchable electronic and enhanced magnetic properties of CrI 3 edges

Owing to its novel electronic and magnetic properties, two-dimensional CrI 3 has great potential in the application of spintronic devices. However, as an inevitable line defect, the properties of the edges of CrI 3 remain elusive. Here, via first-principles calculations with spin–orbit coupling, we investigated the thermodynamic stabilities, electronic and magnetic properties of thirteen CrI 3 edges with different structures. We showed that zigzag edges are more stable than armchair edges, and a CrI 3 nanoribbon can be either metallic or insulating depending on its chemical growth conditions. Here, the edge stability and associated electronic properties can be understood in terms of the octahedron ligand field and electron counting model. In most cases, both the magnetic moment and Curie temperature can be enhanced by edges, which are in startle contrast to the surfaces of three-dimensional ferromagnetic materials, where a magnetic dead layer is often observed.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Distinctive exchange bias and unusual memory effects in magnetically compensated Pr 0.75 Gd 0.25 ScGe

Tuning the chemistry of materials often leads to discoveries of interesting phenomena that expand basic science and support practical applications. Here we show how different spin–orbit coupling in light and heavy lanthanides can be exploited to create complex magnetic ground states and thereby unusual spontaneous exchange bias (SEB), conventional exchange bias (CEB), and magnetic memory effects in almost ideally magnetically compensated Pr 0.75 Gd 0.25 ScGe, which is a representative of the PrScGe–GdScGe solid solution. We report the synthesis and detailed characterization of Pr 0.75 Gd 0.25 ScGe by X-ray powder diffraction, scanning electron microscopy, and magnetization measurements in magnetic fields up to 140 kOe. Partial substitution of a light lanthanide, Pr, with a heavy lanthanide, Gd, results in a complex magnetic ground state, which includes large spontaneous and conventional exchange biases reaching magnitudes of ~1.7 kOe and ~3.5 kOe, respectively, at T = 2 K, as well as shape dependent magnetic compensation and bias phenomena occurring in small external fields.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗