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At least 1,261 records · Page 70
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DOE OSTI2022

Effect of Mn doping and charge transfer on LaTi 1- x Mn x O 3

Here, we report the magnetic and electronic transport properties of Mn-doped LaTi 1-x Mn x O 3 (x= 0, 0.1, 0.3, 0.5) as a function of temperature and an applied magnetic field. It was found that the Mn-doped samples show a magnetic transition which is not present in the parent LaTiO 3 . The Mn-doped samples showed fluctuations in magnetization at low fields below their Néel transition temperature indicating electronic phase separation in the material. Increased Mn content in the sample strengthens the ferromagnetic-like moment while maintaining G-type antiferromagnetic phase by charge transfer from Mn to Ti and influencing orbital ordering of the Ti 3+ t 2g orbitals. The results are discussed in parallel with transport and bulk magnetization measurements detailing the electronic behavior. An additional context for the mechanism is supported by first-principles density-function theory calculations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Measurement-induced purification in large- N hybrid Brownian circuits

Competition between unitary dynamics that scrambles quantum information nonlocally and local measurements that probe and collapse the quantum state can result in a measurement-induced entanglement phase transition. Here we study this phenomenon in an analytically tractable all-to-all Brownian hybrid circuit model composed of qubits. The system is initially entangled with an equal sized reference, and the subsequent hybrid system dynamics either partially preserves or totally destroys this entanglement depending on the measurement rate. Our approach can access a variety of entropic observables which are distinguished by the averaging procedure, and for concreteness we focus on a particular purity quantity for which the averaging is particularly simple. We represent the purity as a path integral coupling four replicas with twisted boundary conditions. Saddle-point analysis reveals a second-order phase transition corresponding to replica permutation symmetry breaking below a critical measurement rate. The transition is mean-field-like and we characterize the critical properties near the transition in terms of a simple Ising field theory in 0 + 1 dimensions. In addition to studying the purity of the entire system, we study subsystem purities and relate these results to manifestations of quantum error correction in the model. Here, we also comment on the experimental feasibility for simulating this averaged purity, and corroborate our results with exact diagonalization for modest system sizes.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Many-body localization near the critical point

Here, we examine the many-body localization (MBL) phase transition in one-dimensional quantum systems with quenched randomness and short-range interactions. Following recent works, we use a strong-randomness renormalization group (RG) approach where the phase transition is due to the so-called avalanche instability of the MBL phase. We show that the critical behavior can be determined analytically within this RG. On a rough qualitative level the RG flow near the critical fixed point is similar to the Kosterlitz-Thouless (KT) flow as previously shown, but there are important differences in the critical behavior. Thus, we show that this MBL transition is in a universality class that is different from KT. The divergence of the correlation length corresponds to critical exponent $\textit{ν → ∞}$, but the divergence is weaker than for the KT transition.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Electron Density Changes across the Pressure-Induced Iron Spin Transition

High-pressure single-crystal x-ray diffraction is used to experimentally map the electron-density distribution changes in (Fe,Mg)O as ferrous iron undergoes a pressure-induced transition from high- to low-spin states. As the bulk density and elasticity of magnesiowustite—one of the dominant mineral phases of Earth’s mantle—are affected by this electronic transition, our results have applications to geophysics as well as to validating first-principles calculations. Furthermore, the observed changes in diffraction intensities indicate a spin-transition-induced change in orbital occupancies of the Fe ion in general accord with crystal-field theory, illustrating the use of electron density measurements for characterizing high-pressure d-block chemistry and motivating further studies characterizing chemical bonding under pressure.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Disorder-dependent slopes of the upper critical field in nodal and nodeless superconductors

In this work we study the slopes of the upper critical field S = ∂H c2 /∂T at the superconducting transition temperature T c in anisotropic superconductors with transport (nonmagnetic) scattering employing the Ginzburg-Landau theory, developed for this case by Pokrovsky and Pokrovsky [Phys. Rev. B 54, 13275 (1996)]. We find unexpected behavior of the slopes for a d -wave superconductor and, in a more general case, of materials with line nodes in the order parameter. Specifically, the presence of line nodes causes S to decrease with increasing nonmagnetic scattering parameter P = ℏ/2πT c0 τ (T c0 is for the clean limit, τ is the scattering time), unlike the nodeless case where the slope increases. In a pure d -wave case, the slope changes from decreasing to increasing when the scattering parameter approaches P ≈ 0.91 P crit , where P crit ≈ 0.28, at which T c → 0, which implies the existence of a “gapless” state in d -wave superconductors with transport scattering in the interval, 0.91 P crit < P < P crit . Furthermore, we consider the mixed (s + d)-wave order parameter with four nodes on a cylindrical Fermi surface when the d part is dominant, or no nodes at all when the s-wave phase dominates. We find that the presence of nodes causes the slope S(P) to decrease initially with increasing P, whereas in the nodeless state, S(P) monotonically increases. Therefore, relatively straightforward measurements of the disorder dependence of the slope of H c2 at T c can help distinguish between nodal and nodeless order parameters, which is particularly useful for quickly assessing newly discovered superconductors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Spin Correlations in the Parent Phase of Li 1–x Fe x ⁢ ODFeSe

Elucidating spin correlations in the parent compounds of high-temperature superconductors is crucial for understanding superconductivity. We used neutron scattering to study spin correlations in Li 1–x Fe x ⁢ ODFeSe, an insulating material with reduced electron carriers compared to its superconducting counterpart (T c = 41 K), serving as the undoped parent compound. Our findings show a reduced total fluctuating moment in this insulator relative to FeSe and 122 iron pnictides, likely due to increased interlayer distances from intercalation, which enhance fluctuations and reduce the intensity of spin excitations. Moreover, we observed a V-shaped spin wavelike excitation dispersion, contrasting with the twisted hourglass pattern in the superconducting counterpart. Electron doping shifts spin excitation from (π,0) point to an incommensurate position towards (π,π) direction below 65 meV. In conclusion, this transition from V-shaped to hourglasslike dispersion, akin to behaviors in hole-doped cuprates, suggests a potential shared mechanism in magnetism and superconductivity across these diverse systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Probing configurational disorder in ZnGeN 2 using cluster-based Monte Carlo

ZnGeN 2 is sought as a semiconductor with comparable lattice constant to GaN and tunable band gap for integration in optoelectronic devices. Configurational disorder on the cation sublattice of ZnGeN 2 can strongly modify the electronic structure compared to the ordered material, and both ordered and disordered forms of ZnGeN 2 are candidates for light-emitting diodes and other emitters. The nonisovalent character of the disordered species (Zn 2+ and Ge 4+ ) subjects the cation ordering to strong short-range order effects. To model these effects, we use Monte Carlo (MC) simulations utilizing a cluster expansion to approximate formation enthalpy. Representative disordered configurations in 1024-atom supercells are relaxed in density functional theory calculations. From the MC structures, we extract a short-range order parameter (the N-cation coordination motif), and two long-range order parameters (Bragg-Williams and stretching parameters), and examine their correlations. We perform a thermodynamic integration to determine the mixing entropy and free energy. ZnGeN 2 exhibits a first-order phase transition with pronounced discontinuities in enthalpy and entropy, as well as in the structural order parameters. We discuss the relationship between the effective temperature used in the MC simulation and the growth temperatures in experiment in relation to the crossover from the nonequilibrium to the equilibrium growth regime. This work expands on current models of site disorder in ZnGeN 2 and provides atomic structure models with a systematic variation of the degree of cation disorder.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

β-decay feeding intensity distributions of 71,73 Ni

This paper presents the β-decay feeding intensity distribution and Gamow-Teller transition strength distribution of 71,73 Ni. These quantities were measured using the technique of total absorption spectroscopy at the National Superconducting Cyclotron Laboratory with the Summing NaI(Tl) detector. These measurements provide sensitive constraints to theoretical models used to predict β-decay properties far from stability for astrophysical applications. Specifically, for the astrophysical r process, the majority of the involved nuclei are not accessible by current facilities, and the nuclear input is mainly provided by theory. Furthermore, the present work reports on two neutron-rich nickel isotopes in the region where the weak r process is expected to be relevant in stellar nucleosynthesis. The experimental results are compared to two theoretical models, namely the shell model and the quasiparticle random-phase approximation, to help further refine theoretical calculations and aid in future r-process studies.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Evaluation of the critical behavior near ferromagnetic to paramagnetic phase transition in CrTe 1-x Se x alloys: An experimental study

For this study, we used the conventional solid-state reaction method to prepare stoichiometric samples of CrTe 1-x Se x , where 0 ≤ x ≤ 0.10, and investigated the structural and critical behavior of the prepared samples. Room temperature powder X-ray diffraction, along with Rietveld refinement, revealed the emergence of the NiAs structure with P6 3 /mmc (194) space group with increasing Se substitution. The high-temperature linear fit to inverse of the dc-susceptibility versus temperature for the mother sample resulted in an effective moment of 3.65μ B Cr with Curie-Weiss temperature near 335K, which is slightly higher than the Tc of ~332K obtained from the inflection point of magnetization versus temperature. Magnetization isotherms were employed to investigate the critical behavior of ferromagnetic CrTe 1-x Se x with 0.0 ≤ x ≤ 0.10 near their Curie temperatures (Tc). The magnetic behavior near Tc was found to follow 3D mean-field critical exponents with a second-order phase transition in all samples investigated. We fine-tuned the critical exponents (β, γ, and δ) using a combination of an iteration technique, the Kouvel-Fisher method, and modified Arrott plots. All samples follow a mean field behavior, with Tc ranging from 298 to 340K. The acquired values exhibit self-consistency, as indicated by the results from the Widom scaling relation. Furthermore, the magnetization isotherms exhibit a universal scaling behavior, providing additional credence to the calculated critical exponents.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Phenomenological theory of the magnetic 90° helical state

We explore a phenomenological phase diagram for the magnetic helical state with 90° turn angle between neighboring spins in the external magnetic field. Such a state is formed by the Eu spin layers in the superconducting iron arsenide RbEuFe 4 As 4 . The peculiarity of this spin configuration is that it is not realized in the standard Heisenberg model with bilinear exchange interactions. A minimum model allowing for such a state requires the biquadratic nearest-neighbor interaction term. In addition, in tetragonal materials, the 90° helix state may be stabilized by the in-plane fourfold anisotropy term, which also fixes helix orientation with respect to the crystal lattice. Such a system has a very rich behavior in the external magnetic field. The magnetic field induces the metamagnetic transition to the double-periodic state with the moment angles (α α -α,-α) with respect to the field for the four subsequent spins. The transition field to this state from the deformed helix is determined by the strength of biquadratic interaction. The transition is second-order for small biquadratic coupling and becomes first-order when this coupling exceeds the critical value. On the other hand, the aligned state at high magnetic field becomes unstable with respect to the formation of an incommensurate fan state, which transforms into the double-periodic state with decreasing magnetic field. The range of this incommensurate state near the saturation field is proportional to square of the biquadratic coupling. In addition, when the magnetic field is applied along one of four the equilibrium moment directions, the deformed helix state experience the first-order rotation transition at the field determined by the fourfold anisotropy.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Ultrafast dynamics of a fermion chain in a terahertz field-driven optical cavity

In this article, we study the effect of a terahertz field-driven single cavity mode for ultrafast control of a fermion chain with dissipation-induced nonlinearity and quadratic coupling to an infrared-active phonon mode. Unlike the first-order phase transition in the nonequilibrium steady state of the system without a cavity or with a high-quality cavity, we find that a realistic dissipation in a low-quality driven cavity process prevents such a transition. Without realistic photon loss from the cavity, the transition only survives for the lower phonon-polariton branch with strong drive; a weak laser field fails to induce the phase transition and renders the polaritons symmetrical. The ability to control the phase transition is crucial for realizing strongly modulated steady states; we propose experimentally feasible regimes where this occurs.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Pressure-induced transformation of Nb 2 O 5 under shock compression from first principles

Ab initio molecular dynamics (AIMD) simulations were carried out to investigate the equation of state of Nb 2 O 5 and its pressure-density relationship under shock conditions. Here, the focus of this study is on the monoclinic B-Nb 2 O 5 (C2/c) polymorph. Enthalpy calculations from AIMD trajectories at 300 K show that the pressure-induced transformation between the thermody-namically most stable crystalline monoclinic parent phase H-Nb 2 O 5 (P2/m) and B-Nb 2 O 5 occurs at ~1.9 GPa. This H→B transition is energetically more favorable than the H→L(Pmm2) pressure-induced transition recently observed at ~5.9-9.0 GPa. The predicted shock properties of Nb 2 O 5 polymorphs are also compared to their Nb and NbO 2 counterparts to assess the impact of niobium oxidation on shock response.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Topological Electronic Structure Evolution with Symmetry Breaking Spin Reorientation in (Fe 1–x Co x )Sn

Topological materials hosting kagome lattices have drawn considerable attention due to the interplay between topology, magnetism, and electronic correlations. The (Fe 1–x Co x )Sn system not only hosts a kagome lattice but has a tunable symmetry-breaking magnetic moment with temperature and doping. In this study, angle-resolved photoemission spectroscopy and first-principles calculations are used to investigate the interplay between the topological electronic structure and varying magnetic moment from the planar to axial antiferromagnetic phases. Here, evidence for a theoretically predicted gap at the Dirac point is revealed in the low-temperature axial phase, but no gap opening is observed across a temperature-dependent magnetic phase transition. However, topological surface bands are observed to shift in energy as the surface magnetic moment is reduced or becomes disordered over time during experimental measurements. The shifting surface bands may preclude the determination of a temperature-dependent bulk gap, but this highlights the intricate connections between magnetism and topology with a surface/bulk dichotomy that can affect material properties and their interrogation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Emergence of Topologically Nontrivial Spin-Polarized States in a Segmented Linear Chain

The synthesis of new materials with novel or useful properties is one of the most important drivers in the fields of condensed matter physics and materials science. Discoveries of this kind are especially significant when they point to promising future basic research and applications. Van der Waals bonded materials comprised of lower-dimensional building blocks have been shown to exhibit emergent properties when isolated in an atomically thin form. Here, we report the discovery of a transition metal chalcogenide in a heretofore unknown segmented linear chain form, where basic building blocks each consisting of two hafnium atoms and nine tellurium atoms (Hf 2 Te 9 ) are van der Waals bonded end-to-end. First-principle calculations based on density functional theory reveal striking crystal-symmetry-related features in the electronic structure of the segmented chain, including giant spin splitting and nontrivial topological phases of selected energy band states. In this work, atomic-resolution scanning transmission electron microscopy reveals single segmented Hf 2 Te 9 chains isolated within the hollow cores of carbon nanotubes, with a structure consistent with theoretical predictions. Van der Waals-bonded segmented linear chain transition metal chalcogenide materials could open up new opportunities in low-dimensional, gate-tunable, magnetic and topological crystalline systems.

36 MATERIALS SCIENCE↗
DOE OSTI2025

High efficiency RF sources developments

Calabazas Creek Research, Inc. (CCR) and its collaborators are developing high efficiency RF sources operating from a few hundred MHz to C-Band and power levels from tens to hundreds of kilowatts with the goal of providing MW-relevant sources. The efficiencies approach or exceed 80% with projected costs as low as $0.50/ Watt. Sources under development include magnetrons with phase and amplitude control, single and multi-beam klystrons, multi-beam power grid tubes, and multiple beam IOTs. A magnetron system achieved more than 80% efficiency with fast amplitude control using modulation of the phase locking signal. This would be a low cost, high efficiency RF source for superconducting accelerators. An L-Band, single beam klystron was built with simulated efficiency of 80%. The klystron has yet to be tested to confirm the simulation results. CCR is currently developing a multi-beam klystron to produce more than 200 kW CW at 80% efficiency. Also in development is a multiple beam triode to produce 200 kW CW from 300 MHz to approximately 1 GHz. Not only does the simulated efficiency exceed 75%, but it would be the lowest cost RF source in this frequency range. Finally, CCR recently concluded research for a multiple beam IOT at 700 MHz using third harmonic drive to boost efficiency toward 85%. Successful development and transition to production of these sources will significantly alter the cost/performance landscape for RF power generation.

43 PARTICLE ACCELERATORS↗
DOE OSTI2021

Revealing the competition between charge density wave and superconductivity in CsV 3 Sb 5 through uniaxial strain

In this paper we report the effect of uniaxial strain ε applied along the crystalline a axis on the newly discovered kagome superconductor CsV 3 Sb 5 . At ambient conditions, CsV 3 Sb 5 shows a charge-density wave (CDW) transition at T CDW = 94.5K and superconducts below T c = 3.34K. In our paper, when the uniaxial strain ε is varied from –0.90% to 0.90%,T c monotonically increases by ~33% from 3.0 to 4.0 K, giving rise to the empirical relation T c (ε) = 3.4 + 0.56ε + 0.12ε 2 . On the other hand, for ε changing from –0.76% to 1.26%,TCDW decreases monotonically by ~10% from 97.5 to 87.5 K with T CDW (ε) = 94.5 – 4.72ε – 0.60ε 2 . The opposite response of T c and T CDW to the uniaxial strain suggests strong competition between these two orders. Comparison with hydrostatic pressure measurements indicate that it is the change in the c axis that is responsible for these behaviors of the CDW and superconducting transitions, and that the explicit breaking of the sixfold rotational symmetry by strain has a negligible effect. Combined with our first-principles calculations and phenomenological analysis, we conclude that the enhancement in Tc with decreasing c is caused primarily by the suppression of T CDW , rather than strain-induced modifications in the bare superconducting parameters. We propose that the sensitivity of T CDW with respect to the changes in the c axis arises from the impact of the latter on the trilinear coupling between the $M$$^{+}_{1}$ and the $L$$^{–}_{2}$ phonon modes associated with the CDW. Altogether, our paper reveals that the c-axis lattice parameter, which can be controlled by both pressure and uniaxial strain, is a powerful tuning knob for the phase diagram of CsV 3 Sb 5 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Doping-driven resistive collapse of the Mott insulator in a minimal model for VO 2

Here we study the resistive collapse of the Mott insulator state in the dimer Hubbard model. This minimal model has been used to describe the physics of VO 2 , and should be relevant to other strongly correlated materials. It incorporates the physics of correlated dimers and the explicit competition between on-site Coulomb repulsion and magnetic exchange interactions. Our results unveil that between the Mott insulator at half filling and the Fermi liquid metal at high doping there is an intermediate bad metallic phase with exotic features such as a pseudogap, orbital selectivity, and a first-order metal-metal transition. The model is solved within dynamical mean field theory by means of quantum Monte Carlo, which provides the numerically exact solution of the model in the limit of large lattice dimensionality. This model can be considered as a minimal one that captures exotic phenomena associated to the physics of a doped Mott insulator, shading light on their basic physical mechanism.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Zero-point motion of liquid and solid hydrogen

We present an inelastic neutron scattering study of liquid and solid hydrogen carried out using the wide Angular Range Chopper Spectrometer at Oak Ridge National Laboratory. From the observed dynamic structure factor, we obtained empirical estimates of the molecular mean-squared displacement and average translational kinetic energy. Here we find that the former quantity increases with temperature, indicating that a combination of thermal and quantum effects is important near the liquid-solid phase transition, contrary to previous measurements. We also find that the kinetic energy drops dramatically on melting of the crystals, a consequence of the large increase in molar volume together with the Heisenberg indeterminacy principle. Our results are compared with quantum Monte Carlo simulations based on different model potentials. In general, there is good agreement between our findings and theoretical predictions based on the Silvera-Goldman and Buck potentials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗