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At least 937 records · Page 52

UOTe: Kondo‐Interacting Topological Antiferromagnet in a Van der Waals Lattice

Since the initial discovery of 2D van der Waals (vdW) materials, significant effort has been made to incorporate the three properties of magnetism, band structure topology, and strong electron correlations—to leverage emergent quantum phenomena and expand their potential applications. However, the discovery of a single vdW material that intrinsically hosts all three ingredients has remained an outstanding challenge. Here, in this work, the discovery of a Kondo-interacting topological antiferromagnet is reported in the vdW 5f electron system UOTe. It has a high antiferromagnetic (AFM) transition temperature of 150 K, with a unique AFM configuration that breaks the combined parity and time reversal (PT) symmetry in an even number of layers while maintaining zero net magnetic moment. This angle-resolved photoemission spectroscopy (ARPES) measurements reveal Dirac bands near the Fermi level, which combined with the theoretical calculations demonstrate UOTe as an AFM Dirac semimetal. Within the AFM order, the presence of the Kondo interaction is observed, as evidenced by the emergence of a 5ƒ flat band near the Fermi level below 100 K and hybridization between the Kondo band and the Dirac band. The density functional theory calculations in its bilayer form predict UOTe as a rare example of a fully-compensated AFM Chern insulator.

36 MATERIALS SCIENCE↗

Bulk‐Boundary Correspondence of Semimetal Ru 3 Sn 7 and Topological Surface States on Chemically Realistic Terminations

Ru 3 Sn 7 is experimentally demonstrated as an efficient catalyst, with potential utilization of topological surface states for hydrogen evolution reaction. Despite its promising catalytic performance, the topological nature of Ru 3 Sn 7 remains uncertain. Particularly, the bulk-boundary correspondence has not yet been established, hence hindering a rigorous justification of its topologically-protected surface states. In this work, the bulk topology of Ru 3 Sn 7 is detailed using first-principles calculations and the topological quantum chemistry formalism. Ru3Sn7 turns out to be an enforced semimetal possessing symmetry-protected crossings within a set of bands near the Fermi level, which are enforced and prescribed by the violations of symmetry-prescribed compatibility relations. Moreover, the surface states and the associated origin from the same set of entangled bands are identified, thereby establishing the bulk-boundary correspondence. To evaluate the effects of chemical modifications, the response of topological surface states to various surface terminations, stoichiometry, and oxidation is examined. The surface structures are globally optimized, and the phase diagrams for various experimental conditions are built. It is shown that, due to changes in the local chemical environment, the original surface states are significantly altered. Modified surface bands can be observed near the Fermi level on surface terminations that preserve the C 4v symmetry.

36 MATERIALS SCIENCE↗

Widely Tunable Optical and Thermal Properties of Dirac Semimetal Cd 3 As 2

In this paper, a detailed analysis of the temperature-dependent optical properties of epitaxially grown cadmium arsenide (Cd 3 As 2 ), a newly discovered 3D Dirac semimetal is reported. Fermi level tuning—instigated from Pauli-blocking in the linear Dirac cone—and varying Drude response, generate large variations in the mid- and far-infrared optical properties. Thermo-optic shifts larger than those of traditional III–V semiconductors are demonstrated. Electron scattering rate, plasma frequency edge, Fermi level shift, optical conductivity, and electron effective mass analysis of Cd 3 As 2 thin-films are quantified and discussed in detail. The ab initio density functional study and experimental analysis of epitaxially grown Cd 3 As 2 promise applications for nanophotonic and nanoelectronic devices, such as reconfigurable metamaterials and metasurfaces, nanoscale thermal emitters, and on-chip directional antennas.

36 MATERIALS SCIENCE↗

In‐Plane Anisotropy in van der Waals NiTeSe Ternary Alloy

Abstract The anisotropic properties of materials profoundly influence their electronic, magnetic, optical, and mechanical behaviors and are critical for a wide range of applications. In this study, the anisotropic characteristics of Ni‐based van der Waals materials, specifically NiTe 2 and its alloy NiTeSe, utilizing a combination of comprehensive scanning tunneling microscopy (STM), angle‐resolved photoemission spectroscopy (ARPES), and density functional theory (DFT) calculations, are explored. Unlike 1T‐NiTe 2 , which exhibits trigonal in‐plane symmetry, the substitution of Te with Se in NiTe 2 (resulting in the NiTeSe alloy) induces a pronounced in‐plane anisotropy. This anisotropy is clear in the STM topographs, which reveal a distinct linear order of charge distribution. Corroborating these observations, ARPES measurements and DFT calculations reveal an anisotropic Fermi surface centered at the point, which is notably elongated along the k y direction, leading to directional variations in in‐plane carrier velocities. Consequently, the Fermi velocity is highest along the k x direction where the linear charge distribution aligns in real space and is lowest along the k y direction. These findings offer valuable insights into the tunability of anisotropic properties in ternary transition metal dichalcogenide systems, highlighting their potential applications in the development of anisotropic electronic and optoelectronic devices.

Chemistry↗

Extreme Transverse Magnetoresistance in TiZn 16

Extreme magnetoresistance (XMR) is a phenomenon characterized by an increase in resistance by factors of 10 4 –10 7 % when a magnetic field is applied. This phenomenon is found in a number of semimetals such as WTe 2 , PtSn 4 , Cd 3 As 2 , and LaSb. The origin of XMR is still hotly debated, possibly with different materials having different (or multiple) explanations. Extreme transverse magnetoresistance of up to 8000% at 14 T and 1.8 K is measured in TiZn 16 , a semimetal with a multitude of bands crossing the Fermi energy, akin to PtSn 4 . The magnetoresistance is suppressed when the magnetic field is rotated to be parallel to the applied current, similar to PtSn 4 and PdSn 4 . The resistance of TiZn 16 follows Kohler's rule, but displays different behavior under an applied transverse field and under a longitudinal magnetic field, suggesting distinct electrical phases. Also present are Shubnikov-de Haas and de Haas-van Alphen oscillations with a transverse magnetic field up to 43 T, showing that despite an insulator-like temperature-resistance curve, charge carriers are still present. This positions TiZn 16 as an interesting addition to the investigation of XMR materials as a multi-band metal with complex Fermi surface geometries.

extreme magnetoresistance↗

Dynamical Bonding Driving Mixed Valency in a Metal Boride

Abstract Samarium hexaboride is an anomaly, having many exotic and seemingly mutually incompatible properties. It was proposed to be a mixed‐valent semiconductor, and later a topological Kondo insulator, and yet has a Fermi surface despite being an insulator. We propose a new and unified understanding of SmB 6 centered on the hitherto unrecognized dynamical bonding effect: the coexistence of two Sm−B bonding modes within SmB 6 , corresponding to different oxidation states of the Sm. The mixed valency arises in SmB 6 from thermal population of these distinct minima enabled by motion of B. Our model simultaneously explains the thermal valence fluctuations, appearance of magnetic Fermi surface, excess entropy at low temperatures, pressure‐induced phase transitions, and related features in Raman spectra and their unexpected dependence on temperature and boron isotope.

Robinson, Paul J.↗

Dynamical Bonding Driving Mixed Valency in a Metal Boride

Samarium hexaboride is an anomaly, having many exotic and seemingly mutually incompatible properties. It was proposed to be a mixed-valent semiconductor, and later a topological Kondo insulator, and yet has a Fermi surface despite being an insulator. We propose a new and unified understanding of SmB6 centered on the hitherto unrecognized dynamical bonding effect: the coexistence of two Sm-B bonding modes within SmB6, corresponding to different oxidation states of the Sm. The mixed valency arises in SmB6 from thermal population of these distinct minima enabled by motion of B. Our model simultaneously explains the thermal valence fluctuations, appearance of magnetic Fermi surface, excess entropy at low temperatures, pressure-induced phase transitions, and related features in Raman spectra and their unexpected dependence on temperature and boron isotope.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Investigation of the Selectivity of Carrier Transport Layers in Wide-Bandgap Perovskite Solar Cells

Excellent contact passivation and selectivity are prerequisites to realize the full potential of high-material-quality perovskite solar cells, first to maximize the internal voltage (or quasi-Fermi-level separation) iV within the absorber, then to translate this high internal voltage into a high external voltage V. Experimental quantification of contact passivation and selectivity is, thus, key to improving device performance. Here, open-circuit measurements of iV oc and V oc , combined with surface photovoltage measurements, are used to systematically quantify the passivation—using iVoc as a metric—and the selectivity—defined as Soc=V oc /iV oc —of a range of common carrier transport layers to wide-bandgap (1.67 eV) perovskite absorbers. The resulting solar cells suffer from large voltage deficits, particularly when NiO x is used as the hole transport layer, even though it provides better passivation than its polymer-based counterparts (PTAA and PTAA/PFN). This indicates a poor selectivity of NiO x (Soc<0.81 for NiO x -based devices), whereas devices using polymer-based hole transport layers exhibit high selectivity (S oc =0.94–0.95). In agreement with recent reports, this low selectivity is attributed to the formation of an interlayer of non-perovskite material with high resistance to holes at the perovskite/NiO x interface. These measurements also imply that the selectivity of the C60-based electron transport layers is relatively good.

carrier transport layers↗

A fully solvable model of fermionic interaction in 3 + 1d

Recently, Romatschke found that the poles in O(N) scalar theories do not affect observables such as temperature and pressure. Romatschke went on to show this result holds for marginal, relevant, and irrelevant operators in 3 + 1d O(N) scalar theories. We continue in this direction by studying large-N fermi-interactions in 3 + 1d. To do so, we produce a model of marginally coupled fermi-interactions which is fully renormalizable at large-N. This theory contains poles in the running coupling, however we argue these poles do not affect any physical observables. Further, our theory contains first order phase transition which separates a stable, meta-stable, and unstable phase.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Subleading corrections to the S 3 free energy of necklace quiver theories dual to massive IIA

We investigate the S 3 free energy of N = 3 Chern-Simons-matter quiver gauge theories with gauge group U(N) r (r ≥ 2) where the sum of Chern-Simons levels does not vanish, beyond the leading order in the large-N limit. We take two different approaches to explore the sub-leading structures of the free energy. First we evaluate the matrix integral for the partition function in the ’t Hooft limit using a saddle point approximation. Second we use an ideal Fermi-gas model to compute the same partition function, but in the limit of fixed Chern-Simons levels. The resulting expressions for the free energy F = – log Z are then compared in the overlapping parameter regime. The Fermi-gas approach also hints at a universal 1/6 log N correction to the free energy. Since the quiver gauge theories we consider are dual to massive Type IIA theory, we expect the sub-leading correction of the planar free energy in the large ’t Hooft parameter limit to match higher-derivative corrections to the tree-level holographic dual free energy, which have not yet been fully investigated.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Chemical bonding, phase stability and magnetic property in Sm 2 Fe 17 X 3 (X=H, C, N): A first-principles perspective

As a promising alternative to Nd–Fe–B magnets, the critical rare earth free Sm 2 Fe 17 X 3 (X = C, N) exhibits potential for high-performance magnets. However, their poor phase stability remains a major obstacle to developing bulk magnets. We investigated the phase stability and intrinsic magnetic properties of Sm 2 Fe 17 X 3 (X = H, C, N) using first-principles calculations and chemical bond analysis. The formation energies are negative, while the decomposition energies are −1.53, 0.348, and −0.74 eV per formula unit for X = H, C, and N, respectively, which is responsible for the weak thermal stability. Our chemical bond analysis reveals that the bonding asymmetry between Sm–X and Fe–X interactions creates local structural distortions and degrades the phase stability of Sm 2 Fe 17 X 3 . The project Crystal Orbital Hamilton Population (-pCOHP) analysis indicates that the Sm–X bonding remains positive up to the Fermi level, indicating stable bonding interactions. Here, in contrast, the Fe–X bonding becomes negative near the Fermi level, signifying anti-bonding contributions that reduce structural stability. Interstitial atoms X expand the lattice and enhance Fe magnetic moments, but Fe–X bonding suppresses neighboring Fe moments. Electron transfer from Sm to X modifies the valence state of Sm and the crystal field at the site, contributing to enhanced magnetocrystalline anisotropy in Sm 2 Fe 17 X 3 . Among the interstitial elements, carbon and nitrogen—with their larger atomic radius and higher electronegativity—induce greater lattice expansion and form stronger bonds with neighboring Sm and Fe atoms compared to hydrogen. Consequently, Sm 2 Fe 17 X 3 (X = C and N) exhibits better phase stability and significant improvement in magnetic properties.

Chemical bonding↗

A kinetic model for simulating non-equilibrium mass transport in oxides applied to hematite growth under irradiation

We propose an approach to simulating the dynamic evolution and transport of charged point defects within and through the oxide scales that form during corrosion. The method follows the cluster dynamics formalism widely adopted for radiation damage in solids, which can apply in both quasi-static and far from equilibrium conditions, such as in radiation environments. By treating each charged defect as a cluster of an atomic defect and associated unit charges, the proposed model flexibly allows charge state transitions and shifts in the Fermi level by absorption and emission of charge carriers from point defects in a reaction network with rates constrained by local equilibrium. Applying this model to hematite predicts changes in self-diffusion and oxidation kinetics in irradiation environments, surprisingly showing reduced oxidation rates in many conditions, despite enhanced self-diffusion. In conclusion, the origin of this effect lies in a change in Fermi level induced by excess vacancies formed under irradiation, which in turn suppresses the transport of cation interstitials which facilitate hematite growth.

36 MATERIALS SCIENCE↗

Intrinsic Bulk Quantum Oscillations in a Bulk Unconventional Insulator SmB 6

The finding of bulk quantum oscillations in the Kondo insulator SmB 6 proved a considerable surprise. Subsequent measurements of bulk quantum oscillations in other correlated insulators including YbB 12 lent support to our discovery of a class of bulk unconventional insulators that host bulk quantum oscillations. Here we perform a series of experiments to examine evidence for the intrinsic character of bulk quantum oscillations in floating zone-grown single crystals of SmB 6 that have been the subject of our quantum oscillation studies. We present results of thermodynamic, transport, and composition analysis experiments on pristine floating zone-grown single crystals of SmB 6 and compare quantum oscillations with metallic LaB 6 and elemental aluminum. These results establish the intrinsic origin of quantum oscillations from the insulating bulk of floating zone-grown SmB 6 . The similarity of the Fermi surface in insulating SmB 6 with the conduction-electron Fermi surface in metallic hexaborides is at the heart of a theoretical mystery.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Threshold behaviors of direct and Hall currents in topological spin-Hall effect

Here we study spin-dependent direct and Hall conductivities in the threshold region of Fermi energy, ε F = 2J, where J is the exchange integral between the conduction electron spins and the skyrmion spin texture. For ε F at the threshold value and above the spin-down electrons are allowed to exist. We find the two in the direct and four narrow peaks in the Hall conductivities for Fermi energies slightly below the threshold value. The found effects are dramatic because the electric current changes by approximately eight times in the narrow range of gate voltages (~4 meV). The values of the peaks strongly depend on skyrmion size. For small and very large skyrmion sizes the peak amplitudes are small compared to the conductivity absolute values. At the skyrmion radius a = 6 nm and very light conduction electrons, m* ~ 10 -2 m e , the extrema are the most pronounced. The temperature evolution reveals the strong smearing effect where the peak-wise behavior completely disappears at room temperatures. Spin transistor could be considered for possible applications where in the narrow region of gate voltage the sharp conductivity change occurs.

36 MATERIALS SCIENCE↗

Quarkyonic or baryquark matter

Here, it has been proposed that at high densities nuclear matter will consist of a Fermi sea of quarks surrounded by a small shell of confined baryon at the large momenta, so called Quarkyonic matter. In this contribution we will discuss an alternative configuration, dubbed Baryquark matter, which in a sense is a complement of Quarkyonic matter. Baryquark matter consists of a Fermi sea of confined baryons surrounded by a shell of deconfined quarks. Following Koch and Vovchenko (2023) we will show that for certain (simplified) implementations Baryquark matter is energetically favored over Quarkyonic matter. We will then briefly discuss how the inclusion of the quark structure of nucleons will lead to a configuration which resembles the picture of Quarkyonic matter.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Characterization of electroless nickel-phosphorus plating for ultracold-neutron storage

Electroless nickel plating is an established industrial process that provides a robust and relatively low-cost coating suitable for transporting and storing ultracold neutrons (UCN). Using roughness measurements and UCN-storage experiments we characterized UCN guides made from polished aluminum or stainless-steel tubes plated by several vendors. All electroless nickel platings were similarly suited for UCN storage with an average loss probability per wall bounce of 2.8 • 10 -4 to 4.1 • 10 -4 for energies between 90 neV and 190 neV, or a ratio of imaginary to real Fermi potential η of 1.7 • 10 -4 to 3.3 • 10 -4 . Measurements at different elevations indicate that the energy dependence of UCN losses is well described by the imaginary Fermi potential. Some special considerations are required to avoid an increase in surface roughness during the plating process and hence a reduction in UCN transmission. Increased roughness had only a minor impact on storage properties. In conclusion, based on these findings we chose a vendor to plate the UCN-production vessel that will contain the superfluid-helium converter for the new TRIUMF UltraCold Advanced Neutron (TUCAN) source, achieving acceptable UCN-storage properties with η = 3.5(5)•10 -4 .

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Scattering of electron from a disk in 2D electron gas: Full cross section, transport cross section, and the interaction correction

It is known that the presence of the Fermi sea modifies the scattering of an electron from a point-like impurity. This is due to the Friedel oscillations of the electron density around the impurity. These oscillations create an additional scattering potential for incident electrons. The closer the energy of the incident electron to the Fermi level, the stronger the additional scattering. Here, we study this effect for the case when the impurity is not point-like but rather a hard disk, with a radius much bigger than the de Broglie wavelength. We start with a careful examination of the full and transport cross sections from an extended target. Both cross sections approach their limiting values upon increasing the wave vector of the incident electron. We establish that the transport cross section saturates much faster than the full cross section. With regard to the interaction correction, we establish that it vanishes for the full cross section, while for the transport cross section, it is enhanced compared to the case of a point-like scatterer.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Evidence for nitrogen binding to surface defects for topological insulator Bi 2 Se 3

Using scanning tunneling spectroscopy and theoretical simulations we have studied the effects of nitrogen gas exposure on the electronic density of states of Bi 2 Se 3 , a well-studied topological insulator. In carefully controlled measurements, Bi 2 Se 3 crystals were initially cleaved in a helium gas environment and then exposed to a 22 SCFH flow of ultra-high purity N 2 gas. We observe a resulting change in the spectral curves, with the exposure effect saturating after approximately 50 min, ultimately bringing the Dirac point about 50 meV closer to the Fermi level. Furthermore, these results are compared to density functional theory calculations, which support a picture of N 2 molecules physisorbing near Se vacancies. Furthermore, ab initio molecular dynamics simulations aided by a Blue Moon ensemble method reveal the dissociative adsorption of N 2 molecules which then bind strongly to Se vacancies at the surface. In this scenario, the binding of the N atom to a Se vacancy site removes the surface defect state created by the vacancy and changes the position of the Fermi energy with respect to the Dirac point.

36 MATERIALS SCIENCE↗