Emergent Ferromagnetism with Fermi-Liquid Behavior in Proton Intercalated CaRuO 3
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75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
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Phonons in Copper Diphosphide (CuP 2 ): Raman Spectroscopy and Lattice Dynamics Calculations
Copper diphosphide (CuP 2 ) is an emerging binary semiconductor with promising properties for energy conversion and storage applications. While functionality and possible applications of CuP 2 have been studied, there is a curious gap in the investigation of its vibrational properties. In this work, we provide a reference Raman spectrum of CuP 2 , with a complete analysis of all Raman active modes from both experimental and theoretical perspectives. Raman measurements have been performed on polycrystalline CuP 2 thin films with close to stoichiometric composition. Detailed deconvolution of the Raman spectrum with Lorentzian curves has allowed identification of all theoretically predicted Raman active modes (9A g and 9B g ), including their positions and symmetry assignment. Furthermore, calculations of the phonon density of states (PDOS), as well as the phonon dispersions, provide a microscopic understanding of the experimentally observed phonon lines, in addition to the assignment to the specific lattice eigenmodes. We further provide the theoretically predicted positions of the infrared (IR) active modes, along with the simulated IR spectrum from density functional theory (DFT). Overall good agreement is found between the experimental and DFT-calculated Raman spectra of CuP 2 , providing a reference platform for future investigations on this material.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Nonlinear Shear Rheology of Entangled Polymer Rings
Steady-state shear viscosity η($\bar{γ}$) of unconcatenated ring polymer melts as a function of the shear rate $\bar{γ}$ is studied by a combination of experiments, simulations, and theory. Experiments using polystyrenes with Z ≈ 5 and Z ≈ 11 entanglements indicate weaker shear thinning for rings compared to linear polymers exhibiting power law scaling of shear viscosity η ~ $\bar{γ}$ –0.56 ± 0.02 , independent of chain length, for Weissenberg numbers up to about 10 2 . Nonequilibrium molecular dynamics simulations using the bead-spring model reveal a similar behavior with η ~ $\bar{γ}$ -0.57 ± 0.08 for 4 ≤ Z ≤ 57. Viscosity decreases with chain length for high $\bar{γ}$. In our experiments, we see the onset of this regime, and in simulations, which we extended to Wi ~ 10 4 , the nonuniversality is fully developed. In addition to a naive scaling theory yielding for the universal regime η ~ $\bar{γ}$ –0.57 , we developed a novel shear slit model explaining many details of observed conformations and dynamics as well as the chain length-dependent behavior of viscosity at large $\bar{γ}$. The signature feature of the model is the presence of two distinct length scales: the size of tension blobs and much larger thickness of a shear slit in which rings are self-consistently confined in the velocity gradient direction and which is dictated by the size of a chain section with relaxation time 1/$\bar{γ}$. These two length scales control the two normal stress differences. In this model, the chain length-dependent onset of nonuniversal behavior is set by tension blobs becoming as small as about one Kuhn segment. This model explains the approximate applicability of the Cox–Merz rule for ring polymers.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Facile and quantitative estimation of strain in nanobubbles with arbitrary symmetry in 2D semiconductors verified using hyperspectral nano-optical imaging
When layers of van der Waals materials are deposited via exfoliation or viscoelastic stamping, nanobubbles are sometimes created from aggregated trapped fluids. Though they can be considered a nuisance, nanobubbles have attracted scientific interest in their own right owing to their ability to generate large in-plane strain gradients that lead to rich optoelectronic phenomena, especially in the semiconducting transition metal dichalcogenides. Determination of the strain within the nanobubbles, which is crucial to understanding these effects, can be approximated using elasticity theory. However, the Föppl–von Kármán equations that describe strain in a distorted thin plate are highly nonlinear and often necessitate assuming circular symmetry to achieve an analytical solution. Here, we present an easily implemented numerical method to solve for strain tensors of nanobubbles with arbitrary symmetry in 2D crystals. The method only requires topographic information from atomic force microscopy and the Poisson ratio of the 2D material. We verify that this method reproduces the strain for circularly symmetric nanobubbles that have known analytical solutions. Finally, we use the method to reproduce the Grüneisen parameter of the E' mode for 1L-WS2 nanobubbles on template-stripped Au by comparing the derived strain with measured Raman shifts from tip-enhanced Raman spectroscopy, demonstrating the utility of our method for estimating localized strain in 2D crystals.
2D materials↗
Entanglement entropy of a color flux tube in (1+1)D Yang–Mills theory
In recent work Amorosso et al. (2024), we computed a novel flux tube entanglement entropy (FTE) of the color flux tube stretched between a heavy quark-antiquark pair on a Euclidean lattice in (2+1)D Yang–Mills theory. Our numerical results suggested that FTE can be partitioned into an internal color entanglement entropy and a vibrational entropy corresponding to the transverse excitations of a QCD string, with the latter described by a thin string model. Since the color flux tube does not have transverse excitations in (1+1)D Yang–Mills theory, we use this simpler framework to perform an exact analytical computation of the contribution of the internal color degrees of freedom to FTE. For the multipartite partitioning of the color flux tube, we find the remarkable result that FTE depends only on the dimension of the color group representation and the number of times the flux tube crosses the boundary between the traced and untraced spatial regions but not on the string length. Our proof is independent of whether the replica and region boundaries on the lattice are placed on vertices or in plaquette centers.
73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
Toward the predictive discovery of ambipolarly dopable ultra-wide-band-gap semiconductors: The case of rutile GeO 2
Ultrawide-band-gap (UWBG) semiconductors are promising for fast, compact, and energy-efficient power-electronics devices. Their wider band gaps result in higher breakdown electric fields that enable high-power switching with a lower energy loss. Yet, the leading UWBG semiconductors suffer from intrinsic materials' limitations with regard to their doping asymmetry that impedes their adoption in CMOS technology. Improvements in the ambipolar doping of UWBG materials will enable a wider range of applications in power electronics as well as deep-UV optoelectronics. These advances can be accomplished through theoretical insights on the limitations of current UWBG materials coupled with the computational prediction and experimental demonstration of alternative UWBG semiconductor materials with improved doping and transport properties. As an example, we discuss the case of rutile GeO2 (r-GeO 2 ), a water-insoluble GeO 2 polytype, which is theoretically predicted to combine an ultra-wide gap with ambipolar dopability, high carrier mobilities, and a higher thermal conductivity than β-Ga 2 O 3 . The subsequent realization of single-crystalline r-GeO 2 thin films by molecular beam epitaxy provides the opportunity to realize r-GeO 2 for electronic applications. Future efforts toward the predictive discovery and design of new UWBG semiconductors include advances in first-principles theory and high-performance computing software, as well as the demonstration of controlled doping in high-quality thin films with lower dislocation densities and optimized film properties.
36 MATERIALS SCIENCE↗
Molecular beam epitaxy synthesis and electrical transport properties of the correlated kagome metal Ni 3 In
Ni 3 In is a paramagnetic intermetallic consisting of 𝐴𝐵-stacked Ni-kagome networks. Correlated electron behaviors deviating from the Fermi-liquid form have recently been observed in Ni 3 In bulk single crystals, attributed to stabilization of a partially flat electronic band near the Fermi level. Synthesis of this system in thin-film form offers unique opportunities for tuning of materials that could aid in identifying the microscopic origin of the non-Fermi-liquid response and exploring the suspected quantum criticality therein. Here, we report the realization of (001)-oriented epitaxial thin films of Ni 3 In on single-crystal SrTiO 3 (111) substrates by molecular beam epitaxy. Via control of growth conditions, we fabricate high-quality films with quantum fluctuations strongly influencing the physical properties of the system. Analysis of the electrical transport response reveals that intrinsic spin fluctuations in Ni 3 In may account for the observed non-Fermi-liquid behavior. Such structures may facilitate driving Ni 3 In across a potential quantum critical phase transition and uncover the role of unusual flat bands in triggering correlated phenomena.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Evidence for current suppression in superconductor–superconductor bilayers
Superconducting radio frequency (SRF) cavities, which are critical components in many particle accelerators, need to be operated in the Meissner state to avoid strong dissipation from magnetic vortices. For a defect-free superconductor, the maximum attainable magnetic field for operation is set by the superheating field, B sh , which directly depends on the surface current. In heterostructures composed of different superconductors, the current in each layer depends not only on the properties of the individual material, but also on the electromagnetic response of the adjacent layers through boundary conditions at the interfaces. Three prototypical bilayers [Nb 1–x Ti x N (50 nm)/Nb, Nb 1–x Ti x N (80 nm)/Nb, and, Nb 1–x Ti x N (160 nm)/Nb] are investigated here by depth-resolved measurements of their Meissner screening profiles using low energy muon spin rotation (LE-µSR). From fits to a model based on London theory (with appropriate boundary and continuity conditions), a magnetic penetration depth for the thin Nb 1–x Ti x N layers of λ Nb 1–x Ti x N = 182.5(31) nm is found, in good agreement with literature values for the bulk alloy. Using the measured λ Nb 1–x Ti x N , the maximum vortex-free field, B max , of the superconductor-superconductor (SS) bilayer structure was estimated to be 610(40) mT. The strong suppression of the surface current in the Nb 1–x Ti x N layer suggests an optimal thickness of ~ 1.4λ Nb 1–x Ti x N = 261(14) nm.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Magnetic Ni-N-Ni Centers in N-substituted NiO
Here, to explore how anion substitution modifies the existing magnetism in strongly correlated oxides, we investigate local electronic states and magnetic ordering in nickel oxide (NiO) induced by substituting oxygen (O) with nitrogen (N). Each N introduces an additional N 2p hole and modifies the magnetic moment of a neighboring nickel (Ni) cation site, as the exchange interaction between this hole and the Ni $e_{g}$ electrons exceeds the Ni-O-Ni superexchange interaction. This leads to the formation of Ni-N-Ni centers consisting of five spins, without perturbing the antiferromagnetic NiO lattice. These centers are studied using density functional theory and confirmed through high-resolution spectroscopy on N-substituted NiO thin films grown by molecular beam epitaxy. This type of magnetic design may enable future advances in quantum technologies based on strongly correlated materials, such as quantum sensors and spin-based qubits.
Godin, Simon [Univ. of British Columbia, Vancouver↗
Signatures of the attractive interaction in spin spectra of one-dimensional cuprate chains
Identifying the minimal model for cuprates is crucial for explaining the high- T c pairing mechanism. Recent photoemission experiments have suggested a significant near-neighbor attractive interaction V in cuprate chains, favoring pairing instability. To determine its strength, we systematically investigate the dynamical spin structure factors S ( q , ω ) using the density matrix renormalization group. Our analysis quantitatively reveals a notable softening in the two-spinon continuum, particularly evident in the intense spectrum at large momentum. This softening is primarily driven by the renormalization of the superexchange interaction, as determined by a comparison with the slave-boson theory. We also demonstrate the feasibility of detecting this spectral shift in thin-film samples using resonant inelastic x-ray scattering. Therefore, this provides a distinctive fingerprint for the attractive interaction, motivating future experiments to unveil essential ingredients in cuprates. Published by the American Physical Society 2024
Shen, Zecheng↗
Non-Altermagnetic Origin of Exchange Bias Behaviors in Incoherent RuO 2 /Fe Bilayer Heterostructures
Initially identified as a promising altermagnetic (AM) candidate, rutile RuO 2 has since become embroiled in controversy due to contradictory findings of modeling and measurements of the magnetic properties of bulk crystals and thin films. For example, despite observations of a bulk nonmagnetic state using density functional theory, neutron scattering, and muon spin resonance measurements, patterned RuO 2 Hall bars and film heterostructures display magnetotransport signatures of magnetic ordering. Among the characteristics routinely cited as evidence for AM is the observation of exchange bias (EB) in an intimately contacted Fe-based ferromagnetic (FM) layer, which can arise due to interfacial coupling with a compensated antiferromagnet. Here, within this work, the origins of this EB coupling in Ru-capped RuO 2 /Fe bilayers are investigated using polarized neutron diffraction, polarized neutron reflectometry, cross-sectional transmission electron microscopy, and super conducting quantum interference device measurements. These experiments reveal that the EB behavior is driven by the formation of an iron oxide interlayer containing Fe 3 O 4 that undergoes a magnetic transition and pins interfacial moments within Fe at low temperature. These findings are confirmed by comparable measurements of Ni-based heterostructures, which do not display EB coupling, as well as magnetometry of additional Fe/Ru bilayers that display oxide-driven EB coupling despite the absence of the epitaxial RuO 2 layer. While these results do not directly refute the possibility of AM ordering in RuO 2 thin films, they reveal that EB, and related magnetotransport phenomena, cannot alone be considered evidence of this characteristic in the rutile structure due to interfacial chemical disorder.
RuO2↗
Degradation of performance in ICF implosions due to Rayleigh–Taylor instabilities: A Hamiltonian perspective
The Rayleigh–Taylor instability (RTI) is an ubiquitous phenomenon that occurs in inertial-confinement-fusion (ICF) implosions and is recognized as an important limiting factor of ICF performance. To analytically understand the RTI dynamics and its impact on ICF capsule implosions, we develop a first-principle variational theory that describes an imploding spherical shell undergoing RTI. The model is based on a thin-shell approximation and includes the dynamical coupling between the imploding spherical shell and an adiabatically compressed fluid within its interior. Using a quasilinear analysis, we study the degradation trends of key ICF performance metrics (e.g., stagnation pressure, residual kinetic energy, and areal density) as functions of initial RTI parameters (e.g., the initial amplitude and Legendre mode), as well as the 1D implosion characteristics (e.g., the convergence ratio). We compare analytical results from the theory against nonlinear results obtained by numerically integrating the governing equations of this reduced model. Our findings emphasize the need to incorporate polar flows in the calculation of residual kinetic energy and demonstrate that higher convergence ratios in ICF implosions lead to significantly greater degradation of key performance metrics.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
Trends in electrocatalytic activity and stability of transition-metal nitrides
Transition metal nitrides (TMNs) are a class of electrocatalyst support materials similar to transition metal carbides (TMCs) with the advantage of avoiding the issues arising from graphitic carbon surface deposits during synthesis. Inspired by previous studies suggesting that TMCs could be used to reduce Pt loading for the hydrogen evolution reaction (HER), this work explored the feasibility of TMN-supported Pt and Au as HER electrocatalysts. Here this study established a volcano-like trend between electrochemical HER activity and hydrogen-binding energy (HBE) calculated from density functional theory. The Pt/TiN and Au/TiN materials were used to extend knowledge from well-characterized thin films to powder catalysts. In situ X-ray absorption spectroscopy (XAS) measurements provided additional characterization of the Pt/TiN and Au/TiN catalysts under HER conditions. Trends in the electrochemical stability of TMNs were also investigated over a wide range of potentials and pH values, which can be used to guide future studies for TMN-supported electrocatalysts.
58 GEOSCIENCES↗
Anomalous polarization reversal in strained thin films of CuInP 2 S 6
Strain-induced transitions of polarization reversal in thin films of a ferrielectric CuInP 2 S 6 (CIPS) with ideally conductive electrodes are explored using the Landau-Ginzburg-Devonshire approach with an eighth-order free energy expansion in polarization powers. Due to multiple potential wells, the height and position of which are temperature and strain dependent, the energy profiles of CIPS can flatten in the vicinity of the nonzero polarization states. Thereby, we reveal an unusually strong effect of a mismatch strain on the out-of-plane polarization reversal, hysteresis loop shape, dielectric susceptibility, and piezoelectric response of CIPS films. By varying the sign of the mismatch strain and its magnitude in a fairly narrow range, quasistatic hysteresisless paraelectric curves can transform into double, triple, and other types of pinched and single hysteresis loops. The strain effect on the polarization reversal is opposite, i.e., anomalous, in comparison with many other ferroelectric films, for which the out-of-plane remanent polarization and coercive field increase strongly for tensile strains and decrease or vanish for compressive strains. For definite values of temperature and mismatch strain, the low-frequency hysteresis loops of polarization may exhibit negative slope in a relatively narrow range of external field amplitude and frequency. The low-frequency susceptibility hysteresis loops, which correspond to the negative slope of polarization loops, contain only positive values, which can be giant in the entire range of field changes. In conclusion, the corresponding piezoresponse also reaches giant values, being maximal near coercive fields.
Dielectric properties↗
Effect of synthesis temperature on the phase formation of NiTiAlFeCr compositionally complex alloy thin films
Here, the synthesis temperature dependent phase formation of Ni 10 Ti 10 Al 25 Fe 35 Cr 20 thin films is compared to a bulk processed sample of identical composition. The as-cast alloy exhibits a dual-phase microstructure which is composed of a disordered BCC phase and AlNiTi-based B2- and/or L2 1 -ordered phase(s). Formation of the BCC phase as well as an ordered AlNi-based B2 phase is observed for a thin film synthesised at 500 °C (ratio of synthesis temperature of thin film to melting temperature of bulk alloy: T/T m = 0.49), which is attributed to both surface and bulk diffusion mediated growth. Post deposition annealing at 900 °C (T/T m = 0.75) of a thin film deposited without intentional heating results in the formation of NiAlTi-based B2 and/or L2 1 -phase(s) similar to the bulk sample, which is attributed to bulk diffusion. Depositions conducted at room temperature without intentional substrate heating (T/T m = 0.20) resulted in the formation of an X-ray amorphous phase, while a substrate temperature increase to 175 °C (T/T m = 0.28) causes the formation of a BCC phase. Atom probe tomography of the thin films deposited without intentional substrate heating and at 175 °C indicates the formation of ~5 nm and ~10 nm FeAl-rich domains, respectively. This can be rationalized based on the activation energy for surface diffusion, as Ti and Ni exhibt 2.5 to 4 times larger activation energy barriers than Al, Fe and Cr. It is evident from the homologous temperature that the phase formation observed at 500 °C (T/T m = 0.49) is a result of both surface and bulk diffusion. As the temperature is reduced, the formation of FeAl-rich domains can be understood based on the differences in activation energy for surface diffusion and is consistent with kinetically limited thin film growth.
36 MATERIALS SCIENCE↗
GdWN 3 is a nitride perovskite
Nitride perovskites ABN3 are an emerging and highly underexplored class of materials that are of interest due to their intriguing calculated ferroelectric, optoelectronic, and other functional properties. Incorporating novel A-site cations is one strategy to tune and expand such properties; for example, Gd 3+ is compelling due to its large magnetic moment, potentially leading to multiferroic behavior. However, the theoretically predicted ground state of GdWN 3 was a non-perovskite monoclinic structure. Here, we experimentally show that GdWN 3-y crystallizes in a perovskite structure. High-throughput combinatorial sputtering with activated nitrogen is employed to synthesize thin films of Gd 2-x W x N 3-y O y with oxygen content y < 0.05. Ex situ annealing crystallizes a polycrystalline perovskite phase in a narrow composition window near x = 1. LeBail fits of synchrotron grazing incidence wide angle x-ray scattering data are consistent with a perovskite ground-state structure. Refined density functional theory calculations that included antiferromagnetic configurations confirm that the ground-state structure of GdWN 3 is a distorted Pnma perovskite with antiferromagnetic ordering, in contrast to prior predictions. Initial property measurements find that GdWN 3-y is paramagnetic down to T = 2 K with antiferromagnetic correlations and that the absorption onset depends on cation stoichiometry. This work provides an important path toward both the rapid expansion of the emerging family of nitride perovskites and understanding their potential multiferroic properties.
14 SOLAR ENERGY↗
Colossal grain growth in Cd(Se,Te) thin films and their subsequent use in CdTe epitaxy by close-spaced sublimation
Many technologies deposit thin films on inexpensive substrates, resulting in small grains due to classic nucleation and grain growth theory. For example, state-of-the-art solar cells are made by depositing CdSeTe and CdTe layers on inexpensive glass coated with nanocrystalline transparent conducting oxides (TCOs), like SnO 2 . Characteristically, the grain size of these films is on the order of the film thickness, i.e. a few microns. CdTe small-grain films have poor electro-optical properties and require CdCl 2 passivation which fails to fully passivate grain boundaries, causes carrier compensation, and prevents implementing other II–VI alloys and materials to improve performance. Here, we present a method to increase grain size to 1 mm in CdSe x Te 1-x thin films deposited on glass/TCO substrates without CdCl 2 treatment. The colossal grain growth is driven by mechanisms distinct from classic nucleation, grain growth, and Ostwald ripening and only occurs at low selenium content (x ~ 0.1). We also demonstrate how these films can serve as templates for subsequent large-grain epitaxy of other compositions like CdTe, again without exposure to CdCl 2 . The results open new paths for thin film solar cell technology, and thin film devices in general.
36 MATERIALS SCIENCE↗
Ion-beam assisted sputtering of titanium nitride thin films
Abstract Titanium nitride is a material of interest for many superconducting devices such as nanowire microwave resonators and photon detectors. Thus, controlling the growth of TiN thin films with desirable properties is of high importance. This work aims to explore effects in ion beam-assisted sputtering (IBAS), were an observed increase in nominal critical temperature and upper critical fields are in tandem with previous work on Niobium nitride (NbN). We grow thin films of titanium nitride by both, the conventional method of DC reactive magnetron sputtering and the IBAS method, to compare their superconducting critical temperatures $$T_{c}$$ T c as functions of thickness, sheet resistance, and nitrogen flow rate. We perform electrical and structural characterizations by electric transport and x-ray diffraction measurements. Compared to the conventional method of reactive sputtering, the IBAS technique has demonstrated a 10% increase in nominal critical temperature without noticeable variation in the lattice structure. Additionally, we explore the behavior of superconducting $$T_c$$ T c in ultra-thin films. Trends in films grown at high nitrogen concentrations follow predictions of mean-field theory in disordered films and show suppression of superconducting $$T_c$$ T c due to geometric effects, while nitride films grown at low nitrogen concentrations strongly deviate from the theoretical models.
36 MATERIALS SCIENCE↗