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At least 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

J eff = $\frac{3}{2}$ metallic phase and unconventional superconductivity in GaTa 4 Se 8

By means of density functional theory plus dynamical mean-field theory (DFT+DMFT) calculations and resonant inelastic x-ray scattering (RIXS) experiments, we investigate the high-pressure phases of the spin-orbit-coupled Jeff = 3/2 insulator GaTa 4 Se 8 . Its metallic phase, derived from the Mott state by applying pressure, is found to carry J eff = 3/2 moments. The characteristic excitation peak in the RIXS spectrum maintains its destructive quantum interference of J eff at the Ta L2-edge up to 10.4 GPa. Our exact diagonalization based DFT+DMFT calculations including spin-orbit coupling also reveal that the J eff = 3/2 character can be clearly identified under high pressure. These results establish the intriguing nature of the correlated metallic magnetic phase, which represents the first confirmed example of J eff =3/2 moments residing in a metal. They also indicate that the pressure-induced superconductivity is likely unconventional and influenced by these J eff = 3/2 moments. Based on a self-energy analysis, we furthermore propose the possibility of doping-induced superconductivity related to a spin-freezing crossover.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Effect of iron vacancies on magnetic order and spin dynamics of the spin ladder BaFe 2-δ S 1.5 Se 1.5</sub

Quasi-one-dimensional iron chalcogenides possess various magnetic states depending on the lattice distortion, electronic correlations, and presence of defects. Here we present neutron diffraction and inelastic neutron scattering experiments on the spin ladder compound BaFe 2-δ S 1.5 Se 1.5 with ~6% iron vacancies. The data reveal that long-range magnetic order is absent, while the characteristic magnetic excitations that correspond to both the stripe- and block-type antiferromagnetic correlations are observed. First-principles calculations support the existence of both stripe- and block-type antiferromagnetic short-range orders in the experimental sample. The disappearance of long-range magnetic order may be due to the competition between these two magnetic orders, which is greatly enhanced for a certain concentration of iron vacancies, which we calculate to be about 6%, consistent with the measured iron vacancy concentration. Our results highlight how iron vacancies in the iron-based spin ladder system strongly influence the magnetic ground state.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Tracking the evolution from isolated dimers to many-body entanglement in $\mathrm{NaLu}_x \mathrm{Yb}_{1-x}\mathrm{Se_2}$

Here, we synthesize homogeneous compositions of NaLu x Yb 1-x Se 2 , connecting nonmagnetic NaLuSe 2 to the triangular lattice spin liquid candidate NaYbSe 2 . Thermal and magnetic properties are studied as the system evolves from one with dilute magnetic defects to one of a dense magnetic lattice. The field- and temperature-dependent heat capacity show the carriers of entropy cross over from isolated magnetic ions to a correlated lattice born from spin dimers. For the dilute system we estimate the single-ion anisotropy (g ⟂ /g ∥ =3.13) and also the dimer exchange couplings J ⟂ (=5.4 K) and J ⟂ (=9.6 K), in order to draw comparison to the half-doped and full magnetic compounds.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Strongly correlated itinerant magnetism near superconductivity in NiTa 4 Se 8

Metallic ferromagnets with strongly interacting electrons often exhibit remarkable electronic phases such as ferromagnetic superconductivity, complex spin textures, and nontrivial topology. Here, in this report, we discuss the synthesis of a layered magnetic metal NiTa 4 Se 8 (or Ni 1/4 TaSe 2 ) with a Curie temperature of 58 Kelvin. Magnetization data and density functional theory calculations indicate that the nickel atoms host uniaxial ferromagnetic order of about 0.7µ B per atom, while an even smaller moment is generated in the itinerant tantalum conduction electrons. Strong correlations are evident in flat bands near the Fermi level, a high heat capacity coefficient, and a high Kadowaki-Woods ratio. Density functional theory calculations suggest that electron and hole Fermi surfaces in the ferromagnetic phase are associated with opposite spin polarization. When the system is diluted of magnetic ions, the samples become superconducting below about 2 Kelvin. We discuss possible mechanisms for superconductivity in this family.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2023

Electronic transport and thermoelectricity in the selenospinel Cu 6—x Fe 4+x Sn 12 Se 32

Here, we report a study of selenospinel Cu 6—x Fe 4+x Sn 12 Se 32 (x = 0, 1, 2) single crystals, which crystallize in a cubic structure with the F$d$$\overline{3}$$m$ space group, and show typical semiconducting behavior. The large discrepancy between the activation energy for electrical conductivity E ρ (32.3–69.8 meV), and for thermopower E S (3.2–11.5 meV), indicates a polaronic transport mechanism between 350 and 50 K. With decreasing temperature, it evolves into variable-range hopping conduction. Furthermore, the heat capacity shows a hump around 25(5) K and diverges from the Debye T 3 law at low temperatures, indicating the observation of structural glassy features in these crystalline solids.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Exchange coupling in $\mathrm{Bi_2}$ $\mathrm{Se_3}$ / $\mathrm{EuSe}$ heterostructures and evidence of interfacial antiferromagnetic order formation

Spatial confinement of electronic topological surface states (TSSs) in topological insulators poses a formidable challenge because TSSs are protected by time-reversal symmetry. In previous works formation of a gap in the electronic spectrum of TSSs has been successfully demonstrated in topological insulator/magnetic material heterostructures, where ferromagnetic exchange interactions locally lift the time-reversal symmetry. Here we report experimental evidence of exchange interaction between a topological insulator $\mathrm{Bi_2}$ $\mathrm{Se_3}$ and a magnetic insulator EuSe. Spin-polarized neutron reflectometry reveals a reduction of the in-plane magnetic susceptibility within a 2 nm interfacial layer of EuSe, and the combination of superconducting quantum interference device (SQUID) magnetometry and Hall measurements points to the formation of an interfacial layer with a suppressed net magnetic moment. This suppressed magnetization survives up to temperatures five times higher than the Néel temperature of EuSe. Its origin is attributed to the formation of an interfacial antiferromagnetic state. Abrupt resistance changes observed in high magnetic fields are consistent with antiferromagnetic domain reconstruction affecting transport in a TSS via exchange coupling. Importantly, the high-temperature local control of TSSs with zero net magnetization unlocks new opportunities for the design of electronic, spintronic, and quantum computation devices, ranging from quantization of Hall conductance in zero fields to spatial localization of non-Abelian excitations in superconducting topological qubits.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Shell model analysis of the B ( E 2,2 + → 0 + ) values in the A = 70, T = 1 triplet 70 Kr, 70 Br, and 70 Se

The B(E2, 2 + → 0 + ) transition strengths of the T=1 isobaric triplet 70 Kr, 70 Br, 70 Se, recently measured at the RIKEN Radioactive Isotope Beam Factory (RIBF), are discussed in terms of state-of-the-art large scale shell model calculations using the JUN45 and JUN45 + LNPS plus Coulomb interactions. In this Letter we argue that, depending on the effective charges used, the calculations are either in line with the experimental data within statistical uncertainties, or the anomaly happens in 70 Br, rather than 70 Kr. In the latter case, we suggest that it can be due to the presence of a hitherto undetected 1 + T = 0 state below the yrast 2 + T = 1 state. Furthermore, our results do not support a shape change of 70 Kr with respect to the other members of the isobaric multiplet.

59 ≤ A ≤ 89↗
DOE OSTI2024

Quasimolecular 𝐽 tet = 3/2 Moments in the Cluster Mott Insulator GaTa 4 ⁢Se 8

Quasimolecular orbitals in cluster Mott insulators provide a route to tailor exchange interactions, which may yield novel quantum phases of matter. Here, we demonstrate the cluster Mott character of the lacunar spinel GaTa 4 Se 8 using resonant inelastic x-ray scattering (RIXS) at the Ta L 3 edge. Electrons are fully delocalized over Ta 4 tetrahedra, forming quasimolecular J tet = 3/2 moments. The modulation of the RIXS intensity as function of the transferred momentum q allows us to determine the cluster wave function, which depends on competing intracluster hopping terms that mix states with different character. This mixed wave function is decisive for the macroscopic properties since it affects intercluster hopping and exchange interactions and furthermore renormalizes the effective spin-orbit coupling constant. The versatile wave function, tunable via intracluster hopping, opens a new perspective on the large family of lacunar spinels and cluster Mott insulators in general.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Photon energy and polarization-dependent electronic structure of Cr-doped Bi 2 Se 3

In this article, we report a comparative study of the electronic structure of Cr-doped and pristine Bi 2 Se 3 . Circular dichroism and photon-energy-dependent angle-resolved photoemission experiments were performed. Even though the surface states seen on the Cr-doped samples are gapped, they exhibit strong circular dichroism, for which we provide its origin in accordance with the nontrivial band structure of the bulk. We note the surface electronic structure measurements with linear and circular polarized light show signatures that the orbital composition of the surface states is changed with Cr doping. Our observations not only provide further spectroscopic information about topological materials, but also promotes an alternative experimental tool to control their spin-orbital texture.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Tuning the critical Li intercalation concentrations for MoX 2 (X = S, Se, or Te) bilayer phase transitions

Transition metal dichalcogenides (TMDs), such as MoS 2 , are known to undergo a structural phase transformation as well as a change in the electronic conductivity upon Li intercalation. These properties make them candidates for charge-tunable ion-insertion materials that could be used in electro-chemical devices. In this work we study the phase stability and electronic structure of H and T’ Li-intercalated MoX 2 bilayers with X=S, Se, or Te. Here, using first-principles calculations in combination with classical and machine learning modeling approaches, we find that the H phase is more stable at low Li concentration for all X, and the critical Li concentration at which the T’→H transition occurs decreases with increasing mass of X. Furthermore the relative free energy of the two phases becomes less sensitive to Li insertion with increasing atomic mass of the chalcogen atom X. While the electronic conductivity increases with increasing ion concentration at low concentrations, we do not observe a (positive) conductivity jump at the phase transition from H to T’.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Intrinsic anharmonicity and thermal properties of ultralow thermal conductivity Ba 6 Sn 6 Se 13

Ultralow thermal conductivity materials continue to be of great interest for technologically important applications such as thermal insulators and thermoelectrics. Often, such materials possess constituents with extensive dynamic disorder, or “rattlers,” or structural disorder such as metallic glasses. Nevertheless, targeted crystalline bonding order and anharmonicity can provide effective means for the scattering of the phonons in certain materials. Our combined experimental and theoretical investigation of Ba 6 Sn 6 Se 13 reveals such a material, with ultralow thermal conductivity measured over a large temperature range. Optic phonon modes hybridize with acoustic modes at relatively low energies resulting in strong acoustic-optic scattering and limited phonon lifetimes. Moreover, our investigations reveal various avoided crossings at low energies that contribute to phonon scattering. These are derived from chiral phase symmetries and may result in nontrivial topological behaviors for phonon band crossings in this chiral material. This work contributes to the ongoing research on low thermal conductivity materials and the underlying mechanisms that affect their thermal behaviors. Manipulation of these effects may provide pathways for enhancement of material properties for targeted thermal applications using similar materials.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Second-harmonic and linear spectroscopy of $\textit{α}$-In 2 Se 3

We report spectroscopic measurements of optical transmission, ellipsometry, and second-harmonic generation (SHG) from as-grown vapor-deposited $\textit{α}$-In 2 Se 3 nanoflakes ranging in thickness from a single quintuple layer (QL) to bulk material. In this work, we compare these measurements with ab initio calculations of structural and optical properties. Linear optical measurements yield thickness-dependent band gaps and dielectric functions, while SHG diagnoses microscopic film structure and ferroelectric polarization. The rotational anisotropy of SHG for s-polarized incident photons of energy 1.4 eV reveals crystalline symmetry and orientation of individual QLs. Peak SHG intensity increases from one to three QLs, then decreases for larger numbers, tracking thickness-dependent trends in the second-order susceptibility components $χ^{xxx}$ and $χ^{zxx}$. Comparison of measured and calculated SHG spectra for s-polarized photons of energies between 1.2 and 1.7 eV incident upon two QL samples discriminates among candidate stacking arrangements, and favors an arrangement with electric polarization vectors of the two QLs pointing outward in opposite directions.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Electronic and structural properties of RbCe X 2 ( X 2 : O 2 , S 2 , SeS, Se 2 , TeSe, Te 2 )

We report triangular lattice delafossite compounds built from magnetic lanthanide ions are a topic of recent interest due to their frustrated magnetism and realization of quantum disordered magnetic ground states. Here we report the evolution of the structure and electronic ground states of RbCeX 2 compounds, built from a triangular lattice of Ce 3+ ions, upon varying their anion character (X 2 =O 2 , S 2 , SeS, Se 2 , TeSe, Te 2 ). This includes the discovery of a new member of this series, RbCeO 2 , that potentially realizes a quantum disordered ground state analogous to NaYbO 2 . Magnetization and susceptibility measurements reveal that all compounds manifest mean-field antiferromagnetic interactions and, with the exception of the oxide, possess signatures of magnetic correlations onset below 1 K. The crystalline electric field level scheme is explored via neutron scattering and ab initio calculations in order to model the intramultiplet splitting of the J=5/2 multiplet. In addition to the two excited doublets expected within the J=5/2 manifold, we observe one extra local mode present across the sample series. This added mode shifts downward in energy with increasing anion mass and decreasing crystal field strength, suggesting a long-lived anomalous mode endemic to anion motion about the Ce3 + sites.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Atomic dynamics in 𝑀⁢Cr⁢𝑋 2 (𝑀=Ag, Cu; 𝑋 = S, Se) across magnetic and superionic transitions

Here, a systematic study of atomic dynamics and thermal properties of the family of layered chalcogenide compounds 𝑀⁢Cr⁢𝑋 2 (𝑀= Ag, Cu; 𝑋 = S, Se) was performed, including neutron and x-ray scattering, thermal characterization, and first-principles simulations. In all compounds, we observe a breakdown of specific phonon modes across the superionic phase transition, for phonons whose eigenvectors exhibit large contributions of mobile ions. In particular, the nondispersive portions of transverse acoustic (TA) branches at short-wavelengths and the low-energy optical phonons with large contributions from Ag + or Cu + become severely damped in the superionic phase. However, well-defined quasiparticles persist in the superionic state for long-wavelength TA phonons. In the case of AgCrS 2 , the coupling of lattice dynamics with its antiferromagnetic transition was also investigated. The magnetic ordering couples with the monoclinic–rhombohedral structural transition, and the Cr 3+ spin arrangement strongly affects the phonon dispersions. We qualitatively reproduce the magnetic and nuclear components of the INS measurement for antiferromagnetic AgCrS 2 by combining models of spin-waves and spin-polarized first-principles phonon simulations. Quasielastic magnetic fluctuations persist in the paramagnetic phase up to high temperature, but are clearly distinguished from the nuclear component through their momentum dependence. Finally, we report measurements of the thermal properties of the selenide compounds and find good agreement with our DFT simulations.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Orbital Ingredients and Persistent Dirac Surface State for the Topological Band Structure in FeTe 0.55 Se 0.45

FeTe 0.55 Se 0.45 (FTS) occupies a special spot in modern condensed matter physics at the intersections of electron correlation, topology, and unconventional superconductivity. The bulk electronic structure of FTS is predicted to be topologically nontrivial due to the band inversion between the d x z and p z bands along Γ − Z . However, there remain debates in both the authenticity of the Dirac surface states (DSSs) and the experimental deviations of band structure from the theoretical band inversion picture. Here we resolve these debates through a comprehensive angle-resolved photoemission spectroscopy investigation. We first observe a persistent DSS independent of k z . Then, by comparing FTS with FeSe, which has no band inversion along Γ − Z , we identify the spectral weight fingerprint of both the presence of the p z band and the inversion between the d x z and p z bands. Furthermore, we propose a renormalization scheme for the band structure under the framework of a tight-binding model preserving crystal symmetry. Our results highlight the significant influence of correlation on modifying the band structure and make a strong case for the existence of topological band structure in this unconventional superconductor. Published by the American Physical Society 2024

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Engineering 2D Square Lattice Hubbard Models in 90° Twisted GeX/SnX (X =S, Se) Moiré Superlattices

Because of the large-period superlattices emerging in moiré two-dimensional (2D) materials, electronic states in such systems exhibit low energy flat bands that can be used to simulate strongly correlated physics in a highly tunable setup. While many investigations have thus far focused on moiré flat bands and emergent correlated electron physics in triangular, honeycomb, and quasi-one-dimensional lattices, tunable moiré realizations of square lattices subject to strong correlations remain elusive. Here, in this work, we propose a feasible scheme to construct moiré square lattice systems by twisting two or more layers of 2D materials in a rectangular lattice by 90°. We demonstrate the concept with twisted GeX/SnX (X =S, Se) moiré superlattices and calculate their electronic structures from first principles. We show that the lowest conduction flat band in these systems can be described by a square lattice Hubbard model with parameters which can be controlled by varying the choice of host materials, number of layers, and external electric fields. In particular, twisted double bilayer GeSe realizes a square lattice Hubbard model with strong frustration due to the next-nearest-neighbor hopping that could host unconventional superconductivity, in close analogy to the Hubbard model for copper-oxygen planes of cuprate high-temperature superconductors. The presented scheme uses 90° twisted 2D materials with rectangular unit cells as a promising platform for realizing the physical phenomena of square lattice Hubbard models, establishing a new route for studying its rich phase diagram of magnetism, charge order, and unconventional superconductivity in a highly tunable setting.

2-dimensional systems↗
DOE OSTI2019

Impact of Water Ingress on Molybdenum Thin Films and Its Effect on Cu(In,Ga)Se 2 Solar Cells

Solar cell degradation can occur through many pathways and at the different stages of the fabrication process, notably because of the water condensation. In the case of Cu(In,Ga)Se 2 (CIGS) solar cells, the impact of water ingress on Mo back contact can be substantial for not only the film itself but also the device performance and reliability. Microstructural modification, change in film morphology, loss in reflectance, and increased resistivity because of the moisture ingress were observed via X-ray diffraction, transmission electron microscopy, spectroscopic ellipsometry, and four-point probe measurements, respectively. Secondary ion mass spectrometry measurements revealed drastic changes in the alkali (Na, K) profiles in both the CIGS and Mo layers, likely because of the modification of their diffusion coefficient through Mo. This, in turn, negatively impacts the solar cell efficiency by decreasing both fill factor and open-circuit voltage. Additional experiments, modifying the substrate and utilizing a NaF postdeposition treatment, highlight the mechanisms of degradation as being due to both a modification of the Mo/CIGS interface and the lack of alkali diffusion after water ingress.

14 SOLAR ENERGY↗
DOE OSTI2022

Evaluating Recombination Mechanisms in RbF Treated Cu(In${}_\mathrm{x}$Ga$_\mathrm{1-x}$)Se$_{2}$ Solar Cells

Rubidium fluoride (RbF) postdeposition treatment (PDT) has been shown to improve the performance of Cu(In x Ga 1-x )Se 2 (CIGS) photovoltaic devices. Here, in this study, temperature-dependent current voltage (JVT) and time-resolved photoluminescence (TRPL) experiments were combined with modeling using the solar cell capacitance simulator (SCAPS) computer code to investigate the effect of the RbF PDT. Two devices, one as-deposited and one with RbF PDT, were deposited by a three stage coevaporation process. JVT measurements suggest the dominant recombination mechanism may be tunneling-enhanced recombination via bandtail states, but that defect states in the bandgap can also be important. RbF PDT is shown to decrease the characteristic energy of the bandtails. TRPL data show an increase in the minority carrier lifetime after RbF PDT, leading to an improved open-circuit voltage. SCAPS modeling indicates that the dominant recombination mechanism is dependent on the specific defect makeup of a device, suggesting that small changes in processing conditions can impact device behavior. This explains the observation that, for some devices, defect states in the gap dominate while others, as is the case here, appear to be dominated by bandtails.

14 SOLAR ENERGY↗