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Understanding the Mechanism of Secondary Cation Release from the (001) Surface of Li(Ni 1/3 Mn 1/3 Co 1/3 )O 2 : Insights from First-Principles
The transformations of complex metal oxides in aqueous settings must be studied to form a chemical understanding of how technologically relevant nanomaterials impact the environment upon disposal. Owing to the inherent heterogeneity and structural complexity of the ternary intercalation material Li(Ni x Mn y Co 1-x-y )O 2 (NMC), the mechanisms of chemical processes at the solid–water interfac e are challenging to model. Here, density functional theory (DFT) + solvent ion methodology is used to study the energetics of stepwise release of two surface metals following unique pathways. Further, the study spans different combinations of metal removal and also considers unique patterns of defects formed by modeling the NMC surface in supercells. The approach here also considers the equilibration of the surface with the surroundings between successive metal removals. A key finding is that a second metal removal prefers to proceed at a metal lattice site adjacent to the initial defect, and this is attributed in part to how the resulting slab with two metal vacancies maintains the most antiferromagnetic couplings between the remaining Ni/Mn.
Anion Photoelectron Spectroscopy and Ab Initio Studies of the UF – Anion
A synergistic anion photoelectron spectroscopic and ab initio computational study of photodetachment of UF – is reported. The measurement determined a vertical detachment energy of 0.63(03) eV, which is consistent with a spinor-based relativistic coupled-cluster CCSD(T) value of 0.61 eV. The complex spectral features due to excited electronic states and vibrational progressions of UF are analyzed and assigned with the help of spin–orbit-coupled multireference perturbation theory and spinor-based relativistic coupled-cluster calculations. UF and UF – are confirmed to be dominated by ionic bonding. Furthermore, the usefulness of the spinor CCSD(T) approach is demonstrated.
Excitonic Dynamics in Janus MoSSe and WSSe Monolayers
We report here details of steady-state and time-resolved spectroscopy of excitonic dynamics for Janus transition metal dichalcogenide monolayers, including MoSSe and WSSe, which were synthesized by low-energy implantation of Se into transition metal disulfides. Absorbance and photoluminescence spectroscopic measurements determined the room-temperature exciton resonances for MoSSe and WSSe monolayers. Transient absorption measurements revealed that the excitons in Janus structures form faster than those in pristine transition metal dichalcogenides by about 30% due to their enhanced electron–phonon interaction by the built-in dipole moment. Here, by combining steady-state photoluminescence quantum yield and time-resolved transient absorption measurements, we find that the exciton radiative recombination lifetime in Janus structures is significantly longer than in their pristine samples, supporting the predicted spatial separation of the electron and hole wave functions due to the built-in dipole moment. These results provide fundamental insight in the optical properties of Janus transition metal dichalcogenides.
Unlocking Novel δ and φ Bonding Modes in Actinides via Oxidation State Control
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Toward tunable quantum transport and novel magnetic states in Eu 1– x Sr x Mn 1– z Sb 2 ( z < 0.05)
Magnetic semimetals are very promising for potential applications in novel spintronic devices. Nevertheless, realizing tunable topological states with magnetism in a controllable way is challenging. Here, we report novel magnetic states and the tunability of topological semimetallic states through the control of Eu spin reorientation in Eu 1–x Sr x Mn 1–z Sb 2 . Increasing the Sr concentration in this system induces a surprising reorientation of noncollinear Eu spins to the Mn moment direction and topological semimetallic behavior. The Eu spin reorientations to distinct collinear antiferromagnetic orders are also driven by the temperature/magnetic field and are coupled to the transport properties of the relativistic fermions generated by the 2D Sb layers. These results suggest that nonmagnetic element doping at the rare earth element site may be an effective strategy for generating topological electronic states and new magnetic states in layered compounds involving spatially separated rare earth and transition metal layers.
Colloidal CdSe nanocrystals are inherently defective
Abstract Colloidal CdSe nanocrystals (NCs) have shown promise in applications ranging from LED displays to medical imaging. Their unique photophysics depend sensitively on the presence or absence of surface defects. Using simulations, we show that CdSe NCs are inherently defective; even for stoichiometric NCs with perfect ligand passivation and no vacancies or defects, we still observe that the low energy spectrum is dominated by dark, surface-associated excitations, which are more numerous in larger NCs. Surface structure analysis shows that the majority of these states involve holes that are localized on two-coordinate Se atoms. As chalcogenide atoms are not passivated by any Lewis base ligand, varying the ligand should not dramatically change the number of dark states, which we confirm by simulating three passivation schemes. Our results have significant implications for understanding CdSe NC photophysics, and suggest that photochemistry and short-range photoinduced charge transfer should be much more facile than previously anticipated.
Emergent superconductivity in topological-kagome-magnet/metal heterostructures
Itinerant kagome lattice magnets exhibit many novel correlated and topological quantum electronic states with broken time-reversal symmetry. Superconductivity, however, has not been observed in this class of materials, presenting a roadblock in a promising path toward topological superconductivity. Here, we report that novel superconductivity can emerge at the interface of kagome Chern magnet TbMn 6 Sn 6 and metal heterostructures when elemental metallic thin films are deposited on either the top (001) surface or the side surfaces. Superconductivity is also successfully induced and systematically studied by using various types of metallic tips on different TbMn 6 Sn 6 surfaces in point-contact measurements. The anisotropy of the superconducting upper critical field suggests that the emergent superconductivity is quasi-two-dimensional. Remarkably, the interface superconductor couples to the magnetic order of the kagome metal and exhibits a hysteretic magnetoresistance in the superconducting states. Taking into account the spin-orbit coupling, the observed interface superconductivity can be a surprising and more realistic realization of the p-wave topological superconductors theoretically proposed for two-dimensional semiconductors proximity-coupled to s-wave superconductors and insulating ferromagnets. Our findings of robust superconductivity in topological-Chern-magnet/metal heterostructures offer a new direction for investigating spin-triplet pairing and topological superconductivity.
Precursor region with full phonon softening above the charge-density-wave phase transition in 2 H -TaSe 2
Research on charge-density-wave (CDW) ordered transition-metal dichalcogenides continues to unravel new states of quantum matter correlated to the intertwined lattice and electronic degrees of freedom. Here, we report an inelastic x-ray scattering investigation of the lattice dynamics of the canonical CDW compound 2H-TaSe 2 complemented by angle-resolved photoemission spectroscopy and density functional perturbation theory. Our results rule out the formation of a central-peak without full phonon softening for the CDW transition in 2H-TaSe 2 and provide evidence for a novel precursor region above the CDW transition temperature T CDW , which is characterized by an overdamped phonon mode and not detectable in our photoemission experiments. Thus, 2H-TaSe 2 exhibits structural before electronic static order and emphasizes the important lattice contribution to CDW transitions. Our ab-initio calculations explain the interplay of electron-phonon coupling and Fermi surface topology triggering the CDW phase transition and predict that the CDW soft phonon mode promotes emergent superconductivity near the pressure-driven CDW quantum critical point.
Direct observation of anyonic braiding statistics
Anyons are quasiparticles that, unlike fermions and bosons, show fractional statistics when two of them are exchanged. Here, we report experimental observation of anyonic braiding statisticsfor the ν 1/3 fractional quantum Hall state using a device that is equivalent to a Fabry-Perot interferometer. Strong Aharonov-Bohm interference of the edge mode is punctuated by discrete phase slips that indicate an anyonic phase of $\theta$ anyon = 2π/3. Here, our results are consistent with a recent theory for an interferometer operated in a regime in which device charging energy is small compared to the energy of formation of charged quasiparticles, indicating that we have observed anyonic braiding.
Lattice disorder effect on magnetic ordering of iron arsenides
This study investigates magnetic ordering temperature in nano- and mesoscale structural features in an iron arsenide. Although magnetic ground states in quantum materials can be theoretically predicted from known crystal structures and chemical compositions, the ordering temperature is harder to pinpoint due to potential local lattice variations that calculations may not account for. In this work we find surprisingly that a locally disordered material can exhibit a significantly larger Néel temperature (T N ) than an ordered material of precisely the same chemical stoichiometry. Here, a EuFe 2 As 2 crystal, which is a ‘122’ parent of iron arsenide superconductors, is found through synthesis to have ordering below T N = 195 K (for the locally disordered crystal) or T N = 175 K (for the ordered crystal). In the higher T N crystals, there are shorter planar Fe-Fe bonds [2.7692(2) Å vs. 2.7745(3) Å], a randomized in-plane defect structure, and diffuse scattering along the [00 L] crystallographic direction that manifests as a rather broad specific heat peak. For the lower T N crystals, the a-lattice parameter is larger and the in-plane microscopic structure shows defect ordering along the antiphase boundaries, giving a larger T N and a higher superconducting temperature (T c ) upon the application of pressure. First-principles calculations find a strong interaction between c-axis strain and interlayer magnetic coupling, but little impact of planar strain on the magnetic order. Neutron single-crystal diffraction shows that the low-temperature magnetic phase transition due to localized Eu moments is not lattice or disorder sensitive, unlike the higher-temperature Fe sublattice ordering. This study demonstrates a higher magnetic ordering point arising from local disorder in 122.
Nonlinear propagating modes beyond the phonons in fluorite-structured crystals
The vibrational energy of crystals is known to propagate in a fixed number of phonon branches allowed by symmetry. In the realm of nonlinear dynamics, however, additional nonlinear propagating modes are possible. Nonlinear propagating modes have unique properties that are important in many disciplines including optical communications, conducting polymers, biology, magnetism, and nuclear physics. Yet, despite the crucial importance of crystal lattice vibrations in fundamental and applied science, such additional propagating modes have not been observed in ordinary crystals. Here, we show that propagating modes exist beyond the phonons in fluorite-structured thoria, urania, and natural calcium fluoride using neutron scattering and first-principles calculations. These modes are observed at temperatures ranging from 5 K up to 1200 K, extend to frequencies 30–40% higher than the maximum phonon frequency, and travel at velocities comparable to or higher than the fastest phonon. The nonlinear origin of the modes is explained in part via perturbation theory, which approximately accounts for nonlinearity. Given that these modes are still clearly observed at 5 K, they are likely an inherent feature of the quantum ground state. The existence of these waves in three-dimensional crystals may have ramifications for material properties.
Solving tricky quantum optics problems with assistance from large language models
The capabilities of modern artificial intelligence (AI) as a “scientific collaborator” are explored by engaging it with three nuanced problems in quantum optics: state populations in optical pumping, resonant transitions between decaying states (the Burshtein effect), and degenerate mirrorless lasing. Through iterative dialogue, the authors observe that AI models–when prompted and corrected–can reason through complex scenarios, refine their answers, and provide expert-level guidance, closely resembling the interaction with an adept colleague. The findings highlight that AI can democratize access to sophisticated modeling and analysis, shifting the focus in scientific practice from technical mastery to the generation and testing of ideas, and reducing the time for completing research tasks from days to minutes.
Exploring Hilbert space on a budget: Novel benchmark set and performance metric for testing electronic structure methods in the regime of strong correlation
This work explores the ability of classical electronic structure methods to efficiently represent (compress) the information content of full configuration interaction (FCI) wave functions. We introduce a benchmark set of four hydrogen model systems of different dimensionalities and distinctive electronic structures: a 1D chain, a 1D ring, a 2D triangular lattice, and a 3D close-packed pyramid. To assess the ability of a computational method to produce accurate and compact wave functions, we introduce the accuracy volume, a metric that measures the number of variational parameters necessary to achieve a target energy error. Using this metric and the hydrogen models, we examine the performance of three classical deterministic methods: (i) selected configuration interaction (sCI) realized both via an a posteriori (ap-sCI) and variational selection of the most important determinants, (ii) an a posteriori singular value decomposition (SVD) of the FCI tensor (SVD-FCI), and (iii) the matrix product state representation obtained via the density matrix renormalization group (DMRG). We find that the DMRG generally gives the most efficient wave function representation for all systems, particularly in the 1D chain with a localized basis. For the 2D and 3D systems, all methods (except DMRG) perform best with a delocalized basis, and the efficiency of sCI and SVD-FCI is closer to that of DMRG. For larger analogs of the models, the DMRG consistently requires the fewest parameters but still scales exponentially in 2D and 3D systems, and the performance of SVD-FCI is essentially equivalent to that of ap-sCI.
Enhancement of radiation detection performance with reduction of EH 6/7 deep levels in n-type 4H–SiC through thermal oxidation
We report the effect of EH 6/7 electron trap centers alone on the performance of high-resolution radiation detectors fabricated on n-type 4H–SiC epitaxial layers. A Schottky barrier detector (SBD) and a metal-oxide-semiconductor (MOS) capacitor detector fabricated using two sister samples derived from the same 50 μm 4H–SiC parent wafer exhibited widely different energy resolutions of 0.4% and 0.9% for 5486 keV alpha particles. An equivalent noise charge model analysis ruled out the effect of the detector capacitance and the leakage current on the resolution of the detectors. Deep level transient spectroscopic studies revealed the presence of two trapping centers in each detector within the temperature scan range 240–800 K. The Z 1/2 center, a potential electron trap, was detected in both the detectors in equal concentration, which suggested that the observed difference in the energy resolution is due to the presence of the other defect, the EH 6/7 center, in the SBD. The capture cross section of the EH 6/7 center was calculated to be three orders of magnitude higher than the second defect [a carbon antisite vacancy (CAV) center] observed in the MOS detector with an activation energy of 1.10 eV, which accounted for the enhanced electronic trapping in the SBD leading to its poor energy resolution. It has been proposed that the EH 6/7 centers in the SBD have likely been reconfigured to CAV pairs during the thermal growth of the silicon dioxide layer in the MOS detector. The proposed formation mechanism of CAV, a stable qubit state for quantum information processing, addresses the outstanding questions related to the role of defect dynamics in their formation.
Integrating magnons for quantum information
Magnons, the quanta of collective spin excitations in magnetically ordered materials, have distinct properties that make them uniquely appealing for quantum information applications. They can have ultra-small wavelengths down to the nanometer scale even at microwave frequencies. Here, they can provide coupling to a diverse set of other quantum excitations, and their inherently gyrotropic dynamics forms the basis for pronounced nonreciprocities. In this article, we discuss what the current research challenges are for integrating magnetic materials into quantum information systems and provide a perspective on how to address them.
QuTree: A tree tensor network package
Here we present QuTree, a C++ library for tree tensor network approaches. QuTree provides class structures for tensors, tensor trees, and related linear algebra functions that facilitate the fast development of tree tensor network approaches such as the multilayer multiconfigurational time-dependent Hartree approach or the density matrix renormalization group approach and its various extensions. We investigate the efficiency of relevant tensor and tensor network operations and show that the overhead for managing the network structure is negligible, even in cases with a million leaves and small tensors. QuTree focuses on providing simple, high-level routines while retaining easy access to the backend to facilitate novel developments. We demonstrate the capabilities of the package by computing the eigenstates of coupled harmonic oscillator Hamiltonians and performing random circuit simulations on a virtual quantum computer.
High acoustic velocity x -cut lithium niobate sub-terahertz electromechanics
Micromechanical resonators operating above 100 GHz are favorable candidates for quantum physics studies due to their stronger ability to withstand thermal fluctuations, allowing them to remain in the quantum ground state even at kelvin temperatures. Furthermore, electromechanical resonators at sub-terahertz frequencies enable high-speed data transfer in modern communication technologies, making them attractive for communication industries. Recently, sub-terahertz electromechanics has been demonstrated on z-cut thin-film lithium niobate. Yet, the x-cut thin-film lithium niobate is more advantageous for scaling above 100 GHz due to its faster acoustic velocity. Here, we report sub-terahertz electromechanics on x-cut thin-film lithium niobate utilizing the thickness-longitudinal mode. In addition, we study the orientation dependence of these mechanical resonators due to the anisotropy of lithium niobate. We find that devices with a cross section close to the xy plane can be more efficiently excited, in contrast to those near the xz plane. This difference stems from the orientation-dependent nature of the e12 piezoelectric coupling element of the x-cut lithium niobate film. This investigation could assist in optimizing resonator designs by choosing the crystallographic direction that offers the best performance for specific functionalities.