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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Competing Electronic Ground States in the Heavy-Fermion Superconductor CeRh 2 As 2

CeRh 2 ⁢As 2 is rare among superconductors, in that the magnetic field tunes it between two distinct superconducting phases. Combined with a lack of local inversion symmetry and an upper critical field exceeding the Pauli paramagnetic limit, this excitingly suggests triplet multicomponent superconductivity. Preceding the superconducting onset, 𝑓-electron correlations cause long-range order, attributed both to local antiferromagnetism and itinerant (quadrupole) density waves. A magnetic field provides a significant perturbation of the 𝑓 electrons and may reveal the nature of the many-body correlations. Therefore, we report comprehensive magnetization and magnetotransport studies on microstructured devices in fields of up to 73 T. Applied along the 𝑐 axis, the field causes a low-temperature change of majority (hole) carrier density at 𝜇 0⁢ 𝐻 ≈ 2⁢4 T. By contrast, in-plane fields produce a cascade of phase transitions; the field-induced in-plane conductivity anisotropy and lack of accompanying magnetic features, plus the closed-dome nature of the overall phase boundary is consistent with a hierarchy of field-induced density-wave states.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Observation of room-temperature charge density wave correlations via coherent phonon spectroscopy in the Sn-doped kagome superconductor CsV 3 ⁢Sb 5

In this study, we perform ultrafast time-resolved reflectivity measurements to track the evolution of charge density wave (CDW) correlations in Sn-doped Kagome superconductor CsV 3⁢ Sb 5−𝑥 ⁢Sn 𝑥 . By extracting the coherent phonon spectrum, we evidence robust signatures of CDW correlations at temperature and doping ranges far beyond the phase boundary of long-range CDW order. Remarkably, we show that short-range CDW correlations survive up to room temperature in 𝑥 = 0.32 Sn-doped CsV 3 ⁢Sb 5 , supported by synchrotron x-ray diffraction measurements. We point out that the introduction of quenched disorder by Sn doping can pin the CDW and form static short-range CDW, which can explain the observed persistent CDW signatures. Our results thus corroborate the ubiquity and robustness of CDW correlations in Sn-doped CsV 3⁢ Sb 5 and provide new insights on the role of disorders on the CDW correlations in AV 3 ⁢Sb 5 family.

Charge density waves↗
DOE OSTI2011

Quantum criticality of a one-dimensional attractive Fermi gas

We obtain an analytical equation of state for one-dimensional strongly attractive Fermi gases for all parameter regimes in current experiments. From the equation of state, we derive universal scaling functions that control whole thermodynamical properties in quantum critical regimes and illustrate the physical origin of quantum criticality. It turns out that the critical properties of the system are described by those of free fermions and those of mixtures of fermions with masses m and 2m. We also show how these critical properties of bulk systems can be revealed from the density profile of trapped Fermi gases at finite temperatures and can be used to determine the T=0 phase boundaries without any arbitrariness.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2011

Schwinger-Keldysh approach to out-of-equilibrium dynamics of the Bose-Hubbard model with time-varying hopping

We study the real-time dynamics of the Bose-Hubbard model in the presence of time-dependent hopping, allowing for a finite-temperature initial state. We use the Schwinger-Keldysh technique to find the real-time strong coupling action for the problem at both zero and finite temperature. This action allows for the description of both the superfluid and Mott-insulating phases. We use this action to obtain dynamical equations for the superfluid order parameter as hopping is tuned in real time so that the system crosses the superfluid phase boundary. We find that under a quench in the hopping, the system generically enters a metastable state in which the superfluid order parameter has an oscillatory time dependence with a finite magnitude, but disappears when averaged over a period. We relate our results to recent cold-atom experiments.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Melting curve and phase diagram of vanadium under high-pressure and high-temperature conditions

We discuss melting curve and phase diagram of vanadium under high-pressure and high-temperature conditions We report a combined experimental and theoretical study of the melting curve and the structural behavior of vanadium under extreme pressure and temperature. We performed powder x-ray-diffraction experiments up to 120 GPa and 4000 K, determining the phase boundary of the body-centered cubic-to-rhombohedral transition and melting temperatures at different pressures. Melting temperatures have also been established from the observation of temperature plateaus during laser heating, and the results from the density-functional theory calculations. Results obtained from our experiments and calculations are fully consistent and lead to an accurate determination of the melting curve of vanadium. These results are discussed in comparison with previous studies. The melting temperatures determined in this study are higher than those previously obtained using the speckle method, but also considerably lower than those obtained from shockwave experiments and linear muffin-tin orbital calculations. Finally, a high-pressure, high-temperature equation of state up to 120 GPa and 2800 K has also been determined.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Bose-Einstein condensation of triplons close to the quantum critical point in the quasi-one-dimensional spin-$\frac{1}{2}$ antiferromagnet $\mathrm{NaVOPO_4}$

Structural and magnetic properties of a quasi-one-dimensional spin-$\frac{1}{2}$ compound $\mathrm{NaVOPO_4}$ are explored by x-ray diffraction, magnetic susceptibility, high-field magnetization, specific heat, electron spin resonance, and $\mathrm{^{31}P}$ nuclear magnetic resonance measurements, as well as complementary ab initio calculations. Whereas magnetic susceptibility of $\mathrm{NaVOPO_4}$ may be compatible with the gapless uniform spin chain model, detailed examination of the crystal structure reveals a weak alternation of the exchange couplings with the alternation ratio $α ≃ 0.98$ and the ensuing zero-field spin gap $Δ_0/k_B ≃ 2.4 K$ directly probed by field-dependent magnetization measurements. No long-range order is observed down to 50 mK in zero field. However, applied fields above the critical field $H_{c1} ≃ 1.6 T$ give rise to a magnetic ordering transition with the phase boundary $T_N ∝(H - H_{c1})^{\frac{1}{Φ}}$, where $Φ ≃ 1.8$ is close to the value expected for Bose-Einstein condensation of triplons. Finally, with its weak alternation of the exchange couplings and small spin gap, $\mathrm{NaVOPO_4}$ lies close to the quantum critical point.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Pressure dependence of antiferromagnetic and superconducting phases in U 2 Rh 1–x Pt x C 2

In this work, we report temperature (T)- and pressure (P)-dependent resistivity measurements on the isostructural compounds U 2 Rh 1–x Pt x C 2 (x = 0, 0.5, and 0.9) from which we construct a T–P–x phase diagram. Compounds with x = 0 and x = 0.5 are antiferromagnets below 22.1 and 9.4 K, respectively, and their Néel temperature (T N ) decreases under applied pressure. For x = 0, the critical pressure P c required to suppress T N to zero temperature is projected to be about 8.8 GPa, but P c for x = 0.5 is between 1.6 and 2.1 GPa. At atmospheric pressure, increasing Pt concentration in U 2 Rh (1–x) Pt x C 2 tunes magnetic transition temperatures to zero at a critical value of x c ≈ 0.7, and, consequently, we surmise the existence of a quantum-phase boundary in the P–x plane at T = 0 K that extends from (P = 0, x = xc) to (P c ≈ 8.8 GPa, x = 0). For x = 0.9, superconductivity appears at T c = 1.09 K , which decreases at a rate of ≈ –1 K/GPa that is nearly twice that found for U 2 PtC 2 whose T c is 1.47 K. Together, these results indicate that domes of magnetism and superconductivity formed with T–P–x variations are detached and that the two broken symmetries are independent of each other. Fluctuations in average composition produce rare regions that play an important role in determining physical properties of materials with noninteger x.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Origin of gaplike behaviors in URu 2 Si 2 : Combined study via quasiparticle scattering spectroscopy and resistivity measurements

In this work, we address two long-standing questions regarding the hidden order in URu 2 Si 2 : Is it associated with the hybridization process, and what are the distinct roles played by the localized and itinerant electrons? Our quasiparticle scattering spectroscopy reveals a hybridization gap ubiquitous in the entire phase space spanned by P and Fe substitutions in URu 2 Si 2 , including the no-order and antiferromagnetic regions, with minimal change upon crossing the phase boundary. This indicates its opening is not associated with the ordering, and thus localized electrons must be the major player. Towards a consistent understanding of all the other gaplike behaviors observed only below transition temperatures, we analyze the electrical resistivity using a model in which gapped bosonic excitations are the dominant scattering source. With their stiffness set to follow an unusual temperature dependence (decreasing with decreasing temperature), this model fits all of our resistivity data well including the jump at the transition. Remarkably, the extracted gap increases slowly with increasing Fe content, similarly to the gap detected by inelastic neutron scattering at $Q_1$ = (1.4, 0, 0), suggesting a common origin. Such a model can also naturally explain the Hall effect temperature dependence without invoking Fermi surface gapping.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Ab initio anharmonic thermodynamic properties of cubic Ca Si O 3 perovskite

We present an ab initio study of the thermodynamic properties of cubic CaSiO 3 perovskite (CaPv) over the pressure and temperature range of the Earth's lower mantle. We compute the anharmonic phonon dispersions throughout the Brillouin zone by utilizing the phonon quasiparticle approach, which characterizes the intrinsic temperature dependence of phonon frequencies and, in principle, captures full anharmonicity. Such temperature-dependent phonon dispersions are used to calculate ab initio free energy in the thermodynamic limit (N → ∞) within the framework of the phonon gas model. Accurate free energy calculations enable us to investigate cubic CaPv's thermodynamic properties, e.g., thermal expansivity, Grüneisen parameter, bulk modulus, heat capacity and thermal equation of state, where anharmonic effects are demonstrated. Furthermore, the present methodology provides an important theoretical approach for exploring phase boundaries, thermodynamic, and thermoelastic properties of strongly anharmonic materials at high pressures and temperatures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Ubiquity of amplitude-modulated magnetic ordering in the H - T phase diagram of the frustrated non-Fermi-liquid YbAgGe

YbAgGe contains a magnetic geometrically frustrated kagome-like lattice that also features significant local single-ion anisotropy. The electronic state is established by hybridization of 4f and conduction electrons leading to heavy electronic masses. The competition between these various interactions leads to nontrivial behavior under external magnetic field, including a sequence of magnetic phase transitions, non-Fermi-liquid states, and possibly a quantum critical point. We present a series of neutron diffraction experiments performed in the mK temperature range and under magnetic fields up to 8 T in the hexagonal plane, revealing the microscopic nature of the first four subsequent magnetic states of this phase diagram. The magnetic phases are associated with the propagation vectors K 1 =($\frac{1}{3}$ 0 $\frac{1}{3}$) for H < 2 T, K 2 = (0 0 0.32) for 2 T < H < 3 T, K 1 = ($\frac{1}{3}$ 0 $\frac{1}{3}$) for 3 T < H < 4.5 T and k 3 = (0.195 0.195 0.38) for 4.5 T < H < 7 T. Our structural refinements reveal a strong modulation of the magnetic moment amplitude in all phases. We observe that the ordered moments of the three magnetically different Yb sites become increasingly different in field, which complies with the principle local anisotropy directions relative to the field direction. While the ordered moments are aligned predominantly in the hexagonal plane, we also find a significant out-of-plane component and a ferromagnetic contribution above 2 T. Here we discuss possible scenarios that may evolve around the phase boundary at 4.5 T, which is associated with putative quantum criticality as identified by various bulk probes. We propose further steps that are required to better understand the microscopic interactions in this material.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Differentiating Hund from Mott physics in a three-band Hubbard-Hund model: Temperature dependence of spectral, transport, and thermodynamic properties

We study the interplay between Mott physics, driven by Coulomb repulsion U, and Hund physics, driven by Hund's coupling J, for a minimal model for Hund metals, the orbital-symmetric three-band Hubbard-Hund model (3HHM) for a lattice filling of 1/3. Hund-correlated metals are characterized by spin-orbital separation (SOS), a Hund's-rule-induced two-stage Kondo-type screening process, in which spin screening occurs at much lower energy scales than orbital screening. By contrast, in Mott-correlated metals, lying close to the phase boundary of a metal-insulator transition, the SOS window becomes negligibly small and the Hubbard bands are well separated. Using dynamical mean-field theory and the numerical renormalization group as real-frequency impurity solver, we identify numerous fingerprints distinguishing Hundness from Mottness in the temperature dependence of various physical quantities. Furthermore, These include ARPES-type spectra, the local self-energy, static local orbital and spin susceptibilities, resistivity, thermopower, and lattice and impurity entropies. Our detailed description of the behavior of these quantities within the context of a simple model Hamiltonian will be helpful for distinguishing Hundness from Mottness in experimental and theoretical studies of real materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Superconducting properties and gap structure of the topological superconductor candidate Ti 3 Sb

Here, we present a study of the superconducting properties of the candidate topological superconductor Ti 3 Sb. Electrical transport measurements show zero resistance with a T c,onset of ≈ 5.9 K with a transition width ΔT c ≈ 0.6 K. The superconducting phase boundaries as derived from magnetotransport and magnetic susceptibility measurements agree well. We estimate an upper critical field B c2 (0) ≈ 4.5 T. A Ginzburg-Landau (GL) analysis yields values of the coherence length and penetration depth of ξ = 6.2 nm and λ = 340 nm, respectively, and a GL parameter κ ≈ 55, indicating extreme type-II behavior. Furthermore, we observe a step height in the specific heat $\frac{Δ C_e}{γ T_c}$ ≈ 1.61 ± 0.24 (with T c = 4.8 ± 0.4 K), a value larger than the Bardeen-Cooper-Schrieffer value of 1.43, suggesting modest coupling. Measurements of the temperature dependence of the London penetration depth via the tunnel-diode oscillator technique down to ≈ 450 mK show a full superconducting gap, consistent with a conventional s-wave gap structure.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2012

Magnetic phase diagram of magnetoelectric LiMnPO4

The nature of the spin-flop (SF) transition in the magnetoelectric quasi-2D Heisenberg system LiMnPO4 is studied in fields applied along the a axis. A refinement of the magnetic structure using neutron diffraction data in the SF phase reveals that the spins reorient from being parallel to the a axis to be nearly along the c axis at magnetic fields between 4 and 4.7 T, depending on temperature. The low-field antiferromagnetic phase boundary is shown to join the spin-flop line tangentially at the so-called bicritical point, where there is a suppression of the ordering temperature. At the bicritical field, we observe an increased intensity of the Lorentz broadened elastic scattering at magnetic Bragg peaks above TN as compared to zero field and 10 T, without an increase in peak width. This suggests an increased density of fluctuations at the bicritical field as compared to zero field.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Crystal Structure and Cation Off-Centering in Bi(Mg1/2,Ti1/2)O3

We investigate the structure of Bi(Mg{sub 1/2}Ti{sub 1/2})O{sub 3} using first-principles calculations. Electric field gradients are reported. The qualitative tilts of the perovskite octahedra are in accord with previously reported x-ray results, but we find significant differences in atomic positions. These amount to as much as 0.5 {angstrom}, with the primary differences from the reported structure being the presence of substantial cation off-centerings both on the A site and on the B site in the calculated structure. Implications for this compound as the end point of a solid solution with a morphotropic phase boundary are discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

Lead-free and lead-based ABO3 perovskite relaxors with mixed-valence A-site and B-site disorder: A comparative neutron scattering structural study of (Na1/2Bi1/2)TiO3 and Pb(Mg1/3Nb2/3)O3

We report the results of neutron elastic scattering measurements between -250oC and 620oC on the lead-free relaxor Na1/2Bi1/2TiO3 (NBT). Strong, anisotropic, elastic diffuse scattering intensity decorates the (100), (110), (111), (200), (220), and (210) Bragg peaks at room temperature. The wavevector dependence of this diffuse scattering is compared to that in the lead-based relaxor PbMg1/3Nb2/3O3 (PMN) to determine if any features might be common to relaxors. Prominent ridges in the elastic diffuse scattering intensity contours that extend along <110> are seen that exhibit the same zone dependence as those observed in PMN and other lead-based relaxors. These ridges disappear gradually on heating above the cubic-to-tetragonal phase transition temperature TCT = 523oC, which is also near the temperature at which the dielectric permittivity begins to deviate from Curie-Weiss behavior. We thus identify the <110>-oriented ridges as a relaxor-specific property. The diffuse scattering contours also display narrower ridges oriented along <100> that are consistent with the x-ray results of Kreisel et al. (2003); these vanish below 320oC indicating that they have a different physical origin. The <100>-oriented ridges are not observed in PMN. We observe no equivalent relaxor-specific elastic diffuse scattering from the homovalent relaxor analogues K0.95Li0.05TiO3 (A-site disordered) and KTa0.95Nb0.05O3 (B-site disordered). This suggests that the <110>-oriented diffuse scattering ridges are correlated with the presence of strong random electric fields and invites a reassessment of what defines the relaxor phase. We find that doping NBT with 5.6% BaTiO3, a composition close to the morphotropic phase boundary with enhanced piezoelectric properties, increases the room temperature correlation length along [1 1 0] from 40 to 60 while doubling the associated integrated diffuse scattering. Similar behavior was reported by Matsuura et al. (2006) for compositions of PMN doped with PbTiO3. Finally, we comment on the recent observation of monoclinicity in NBT at room temperature by placing a strict bound on the strength of the ( ) superlattice reflection associated with the Cc space group based on the atomic coordinates published in the x-ray study by Aksel et al. (2011) for NBT. We argue that a skin effect, analogous to that reported in the relaxors PZN and PMN-10%PT, can reconcile our single-crystal data with the powder data of Aksel et al. We believe this represents the first evidence of the relaxor skin effect in a lead-free relaxor.

Ge, Wenwei↗
DOE OSTI2014

Equations of state and stability of MgSiO 3 perovskite and post-perovskite phases from quantum Monte Carlo simulations

In this study, we have performed quantum Monte Carlo (QMC) simulations and density functional theory calculations to study the equations of state of MgSiO 3 perovskite (Pv, bridgmanite) and post-perovskite (PPv) up to the pressure and temperature conditions of the base of Earth's lower mantle. The ground-state energies were derived using QMC simulations and the temperature-dependent Helmholtz free energies were calculated within the quasiharmonic approximation and density functional perturbation theory. The equations of state for both phases of MgSiO 3 agree well with experiments, and better than those from generalized gradient approximation calculations. The Pv-PPv phase boundary calculated from our QMC equations of state is also consistent with experiments, and better than previous local density approximation calculations. Lastly, we discuss the implications for double crossing of the Pv-PPv boundary in the Earth.

58 GEOSCIENCES↗
DOE OSTI2015

Quantum quenches in two spatial dimensions using chain array matrix product states

We describe a method for simulating the real time evolution of extended quantum systems in two dimensions (2D). The method combines the benefits of integrability and matrix product states in one dimension to avoid several issues that hinder other applications of tensor based methods in 2D. In particular, it can be extended to infinitely long cylinders. As an example application we present results for quantum quenches in the 2D quantum [(2+1)-dimensional] Ising model. As a result, in quenches that cross a phase boundary we find that the return probability shows nonanalyticities in time.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Magnetic properties of the honeycomb oxide Na 2 Co 2 TeO 6

We have studied the magnetic properties of Na 2 Co 2 TeO 6 , which features a honeycomb lattice of magnetic Co 2 + ions, through macroscopic characterization and neutron diffraction on a powder sample. We also show that this material orders in a zigzag antiferromagnetic structure. Additionally by allowing a linear magnetoelectric coupling, this magnetic arrangement displays very peculiar spatial magnetic correlations, larger in the honeycomb planes than between the planes, which do not evolve with the temperature. We have investigated this behavior by classical Monte Carlo calculations using the J 1 - J 2 - J 3 model on a honeycomb lattice with a small interplane interaction. Furthermore, our model reproduces the experimental neutron structure factor, although its absence of temperature evolution must be due to additional ingredients, such as chemical disorder or quantum fluctuations enhanced by the proximity to a phase boundary.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗