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At least 379 records · Page 21
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Magnetic, thermal, and electronic-transport properties of EuMg 2 Bi 2 single crystals

The trigonal compound EuMg 2 Bi 2 has recently been discussed in terms of its topological band properties. These are intertwined with its magnetic properties. In this paper detailed studies of the magnetic, thermal, and electronic-transport properties of EuMg 2 Bi 2 single crystals are presented. The Eu + 2 spins 7/2 in EuMg 2 Bi 2 exhibit an antiferromagnetic (AFM) transition at a temperature T N = 6.7 K, as previously reported. By analyzing the anisotropic magnetic susceptibility χ data below T N in terms of molecular-field theory (MFT), the AFM structure is inferred to be a c -axis helix, where the ordered moments in the hexagonal a b -plane layers are aligned ferromagnetically in the a b plane with a turn angle between the moments in adjacent moment planes along the c axis of ≈ 120 ° . An alternate but less likely magnetic structure is a planar structure with nearest-neighbor Eu spins aligned at ≈ 120 ° with respect to each other, where these ordered-moment layers are stacked along the c axis. The magnetic heat capacity exhibits a λ anomaly at T N with evidence of dynamic short-range magnetic fluctuations both above and below T N . The high- T limit of the magnetic entropy is close to the theoretical value for spins 7/2. The in-plane electrical resistivity ρ ( T ) data indicate metallic character with a mild and disorder-sensitive upturn below T min = 23 K. An anomalous rapid drop in ρ ( T ) on cooling below T N as found in zero field is replaced by a two-step decrease in magnetic fields. The ρ ( T ) measurements also reveal an additional transition below T N in applied fields of unknown origin that is not observed in the other measurements and may be associated with an incommensurate to commensurate AFM transition. The dependence of T N on the c -axis magnetic field H ⊥ was derived from the field-dependent χ ( T ) , C p ( T ) , and ρ ( T ) measurements. This T N ( H ⊥ ) was found to be consistent with the prediction of MFT for a c -axis helix with S = 7 / 2 and was used to generate a phase diagram in the H ⊥ – T plane.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Nonlocal correlations in iron pnictides and chalcogenides

Deviations of low-energy electronic structurse of iron-based superconductors from density-functional-theory predictions have been parametrized in terms of band- and orbital-dependent mass renormalizations and energy shifts. The former have typically been described in terms of a local self-energy within the framework of dynamical mean field theory, while the latter appears to require nonlocal effects due to interband scattering. By calculating the renormalized band structure in both random phase approximation (RPA) and the two-particle self-consistent approximation (TPSC), we show that correlations in pnictide systems like LaFeAsO and LiFeAs can be described rather well by a nonlocal self-energy. In particular, Fermi pocket shrinkage as seen in experiments occurs due to repulsive interband finite-energy scattering. For the canonical iron chalcogenide system FeSe in its bulk tetragonal phase, the situation is, however, more complex since even including momentum-dependent band renormalizations cannot explain experimental findings. We propose that the nearest-neighbor Coulomb interaction may play an important role in band-structure renormalization in FeSe. Finally, we further compare our evaluations of nonlocal quasiparticle scattering lifetime within RPA and TPSC with experimental data for LiFeAs.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Large classes of quantum scarred Hamiltonians from matrix product states

Motivated by the existence of exact many-body quantum scars in the Affleck-Kennedy-Lieb-Tasaki (AKLT) chain, in this work we explore the connection between matrix product state (MPS) wave functions and many-body quantum scarred Hamiltonians. We provide a method to systematically search for and construct parent Hamiltonians with towers of exact eigenstates composed of quasiparticles on top of an MPS wave function. These exact eigenstates have low entanglement in spite of being in the middle of the spectrum, thus violating the strong eigenstate thermalization hypothesis. Using our approach, we recover the AKLT chain starting from the MPS of its ground state, and we derive the most general nearest-neighbor Hamiltonian that shares the AKLT quasiparticle tower of exact eigenstates. We further apply this formalism to other simple MPS wave functions, and derive families of Hamiltonians that exhibit AKLT-like quantum scars. As a consequence, we also construct a scar-preserving deformation that connects the AKLT chain to the integrable spin-1 pure biquadratic model. Finally, we also derive other families of Hamiltonians that exhibit types of exact quantum scars, including a $\textit{U}$(1)-invariant perturbed Potts model.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Phonon dispersion throughout the iron spin crossover in ferropericlase

Ferropericlase (Fp), (Mg 1– x Fex)O, is the second most abundant phase in the Earth's lower mantle. At relevant pressure-temperature conditions, iron in Fp undergoes a high spin (HS), $\textit{S}$ = 2, to low spin (LS), $\textit{S}$ = 0, state change. The nature of this phenomenon is quite well understood now, but there are still basic questions regarding the structural stability and the existence of soft phonon modes during this iron state change. General theories exist to explain the volume reduction, the significant thermoelastic anomalies, and the broad nature of this HS-LS crossover. These theories make extensive use of the quasiharmonic approximation. Therefore, dynamical and structural stability is essential to their validity. Here, we investigate the vibrational spectrum of Fp throughout this spin crossover using ab initio density-functional theory $+U_{sc}$ calculations. We address vibrational modes associated with isolated and (second-)nearest-neighbor iron ions undergoing the HS-LS state change. As expected, acoustic modes of this solid solution are resilient, while optical modes are the most affected. In this work, we show that there are no soft phonon modes across this HS-LS crossover, and Fp is dynamically stable at all relevant pressures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Unravelling competing microscopic interactions at a phase boundary: A single-crystal study of the metastable antiferromagnetic pyrochlore Yb 2 Ge 2 O 7

We report inelastic neutron scattering measurements from our newly synthesized single crystals of the structurally metastable antiferromagnetic pyrochlore Yb 2 Ge 2 O 7 . We determine the four symmetry-allowed nearest-neighbor anisotropic exchange parameters via fits to linear spin wave theory supplemented by fits of the high-temperature specific heat using the numerical linked-cluster expansion method. The exchange parameters so-determined are strongly correlated to the values determined for the g-tensor components, as previously noted for the related Yb pyrochlore Yb 2 Ti 2 O 7 . To address this issue, we directly determined the g-tensor from electron paramagnetic resonance of 1% Yb-doped Lu 2 Ge 2 O 7 , thus enabling an unambiguous determination of the exchange parameters. Our results show that Yb 2 Ge 2 O 7 resides extremely close to the classical phase boundary between an antiferromagnetic Γ 5 phase and a splayed ferromagnet phase. By juxtaposing our results with recent ones on Yb 2 Ti 2 O 7 , our work illustrates that the Yb pyrochlore oxides represent ideal systems for studying quantum magnets in close proximity to classical phase boundaries.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Theory of spin waves in a hexagonal antiferromagnet

We construct a field-theoretic description of spin waves in hexagonal antiferromagnets with three magnetic sublattices and coplanar 120° magnetic order. The three Goldstone modes can be separated by point-group symmetry into a singlet α 0 and a doublet β. The α 0 singlet is described by the standard theory of a free relativistic scalar field. The field theory of the β doublet is analogous to the theory of elasticity of a two-dimensional isotropic solid with distinct longitudinal and transverse “speeds of sound.” The well-known Heisenberg models on the triangular and kagome lattices with nearest-neighbor exchange turn out to be special cases with accidental degeneracy of the spin-wave velocities. The speeds of sound can be readily calculated for any lattice model. We apply this approach to the compounds of the Mn 3 X family with stacked kagome layers.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Temperature-driven BCS-BEC crossover and Cooper-paired metallic phase in coupled boson-fermion systems

Motivated by strongly correlated and frustrated systems, in this work we propose an effective model that describes the dynamics of pairs of opposite spin fermions scattering from localized bosons. Integrating out one of the degrees, either the bosons or fermions, generates temperature-dependent long-range effective interactions between the entities that we investigate using Monte Carlo techniques. The behavior of bosons is dominated by vortex-antivortex unbinding, with effective interboson interactions beyond the nearest-neighbor Josephson coupling of phases. Remarkably, in the fermion sector we observe a temperature-driven phase transition from a SC phase with a “BCS” spectral function that shows a gap minimum on the underlying Fermi surface to a conducting phase of pairs but with a “BEC” spectral function with a gap minimum at k = 0. Tunneling and angle-resolved photoemission spectroscopy on Bose-Fermi mixtures in cold atomic systems and superconducting islands on graphene are some of the promising experimental platforms to test our predictions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Interorbital nematicity and the origin of a single electron Fermi pocket in FeSe

The electronic structure of the enigmatic iron-based superconductor FeSe has puzzled researchers since spectroscopic probes failed to observe the expected electron pocket at the Y point in the 1-Fe Brillouin zone. It has been speculated that this pocket, essential for an understanding of the superconducting state, is either absent or incoherent. In this study, we perform a theoretical study of the preferred nematic order originating from nearest-neighbor Coulomb interactions in an electronic model relevant for FeSe. We find that at low temperatures the dominating nematic components are of interorbital d x z – d x y and d y z – d x y character, with spontaneously broken amplitudes for these two components. This interorbital nematic order naturally leads to distinct hybridization gaps at the X and Y points of the 1-Fe Brillouin zone, and may thereby produce highly anisotropic Fermi surfaces with only a single electron pocket at one of these momentum-space locations. The associated superconducting gap structure obtained with the generated low-energy electronic band structure from spin-fluctuation mediated pairing agrees well with that measured experimentally. Finally, from a comparison of the computed spin susceptibility to available neutron scattering data, we discuss the necessity of additional self-energy effects, and explore the role of orbital-dependent quasiparticle weights as a minimal means to include them.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Excitation spectra of quantum matter without quasiparticles. II. Random t - J models

Here, we present numerical solutions of the spectral functions of large dimension t -J models with random nearest neighbor exchange and global SU(M) spin rotation symmetry. The solutions are obtained from the saddle-point equations of the large dimension limit, followed by the large M limit. The same saddle point equations also apply to the model with all-to-all and random hopping and exchange. Such a t -J model realizes a deconfined critical state proposed as a model for the optimally doped cuprates. The large M theory involves Green’s functions for fractionalized spinons and holons carrying emergent U(1) gauge charges, obeying relations similar to those of the Sachdev-Ye-Kitaev (SYK) models. The low frequency spectral functions are compared with an analytic analysis of the operator scaling dimensions with good agreement. We also compute the low frequency and temperature behavior of experimentally observable gauge-invariant observables: the electron Green’s function, the local spin susceptibility and the optical conductivity, along with the temperature dependence of the d.c. resistivity. The time reparameterization soft mode (equivalent to the boundary graviton in holographically dual models of two-dimensional quantum gravity) makes important contributions to all observables and provides a linear-in-temperature contribution to the d.c. resistivity.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Magnetic field induced phase transitions of the triangular spin model

In this work, motivated by a recent inelastic neutron scattering experiment on YbMgGaO 4 , I study the homogeneous spin model on the triangular lattice using the cluster mean-field theory and exact diagonalization. Phase diagrams with and without magnetic field are computed. The results show that the magnetic field can induce the phase transition from the spin liquid state (or the stripe state) to the 120 ° antiferromagnetic state. These phase transitions are suppressed by the next-nearest-neighbor exchange interaction J 2 / J 1 and vanish as J 2 / J 1 > 0.11 . I analyze a parameter space at J 2 / J 1 = 0.1 , where a field induced phase transition can occur, and find that the deviation of the theoretical spin excitation energy from the experimental data is only about 0.054. These results imply that an effective homogeneous spin model still applies to YbMgGaO 4 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Pressure effect on band inversion in AE Cd 2 As 2 ( AE =Ca, Sr, Ba)

Recent studies have predicted that magnetic EuCd 2 As 2 can host several different topological states depending on its magnetic order, including a single pair of Weyl points. Here we report on the bulk properties and band inversion induced by pressure in the nonmagnetic analogs AECd 2 As 2 (AE = Ca, Sr, Ba) as studied with density functional theory calculations. Under ambient pressure we find that these compounds are narrow band gap semiconductors, in agreement with experiment. In this work, the size of the band gap is dictated by both the increasing ionicity across the AE series which tends to increase the band gap, as well as the larger nearest neighbor Cd-As distance from increasing atomic size which can decrease the band gap because the conduction band edge is an antibonding state derived mostly from Cd 5s orbitals. The combination of these two competing effects results in a nonmonotonic change of the band gap size across the AE series with SrCd 2 As 2 having the smallest band gap among the three compounds. The application of negative pressure reduces this band gap and causes the band inversion between the Cd 5s and As 4p orbitals along the Γ-A direction to induce a pair of Dirac points. The topological nature of the Dirac points is then confirmed by finding the closed Fermi arcs on the ($10\bar{1}0$) surface.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Empty perovskites as Coulomb floppy networks: Entropic elasticity and negative thermal expansion

Floppy networks (FNs) provide valuable insight into the origin of anomalous mechanical and thermal properties in soft matter systems, from polymers, rubber, and biomolecules to glasses and granular materials. Here, we use the same FN concept to construct a quantitative microscopic theory of empty perovskites, a family of crystals with ReO 3 structure, which exhibit a number of unusual properties. One remarkable example is ScF 3 , which shows a near-zero-temperature structural instability and large negative thermal expansion (NTE). Furthermore, we trace these effects to an FN-like crystalline architecture formed by strong nearest-neighbor bonds, which is stabilized by net electrostatic repulsion that plays a role similar to osmotic pressure in polymeric gels. NTE in these crystalline solids, which we conceptualize as Coulomb floppy networks, emerges from the tension effect of Coulomb repulsion combined with the FN's entropic elasticity and has the same physical origin as in gels and rubber. Our theory provides an accurate, quantitative description of phonons, thermal expansion, compressibility, and structural phase diagram, all in excellent agreement with experiments. The entropic stabilization of critical soft modes, which play only a secondary role in NTE, explains the observed phase diagram. Significant entropic elasticity resolves the puzzle of a marked, ≈50% discrepancy between the experimentally observed bulk modulus and ab initio calculations. The Coulomb FN approach is potentially applicable to other important materials with markedly covalent bonds, from perovskite oxides to iron chalcogenides, whose anomalous vibrational and structural properties are still poorly understood.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Spin dynamics of the antiferromagnetic Heisenberg model on a kagome bilayer

We research the spin dynamics of a classical Heisenberg antiferromagnet with nearest-neighbor interactions on a quasi-two-dimensional kagome bilayer. This geometrically frustrated lattice consists of two kagome layers connected by a triangular-lattice linking layer. By combining Monte Carlo with precessional spin dynamics simulations, we compute the dynamical structure factor of the classical spin liquid in the kagome bilayer and investigate the thermal and dilution effects. While the low-frequency and long-wavelength dynamics of the cooperative paramagnetic phase is dominated by spin diffusion, weak magnon excitations persist at higher energies, giving rise to the half-moon pattern in the dynamical structure factor. In the presence of spin vacancies, the dynamical properties of the diluted system can be understood within the two-population picture. The spin diffusion of the “correlated” spin clusters is mainly driven by the zero-energy weather-vane modes, giving rise to an autocorrelation function that decays exponentially with time. On the other hand, the diffusive dynamics of the quasifree “orphan” spins leads to a distinctive longer-time power-law tail in the autocorrelation function. We discuss the implications of our work for the glassy behaviors observed in the archetypal frustrated magnet SrCr 9p Ga 12-9 pO 19 (SCGO).

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Quasi-one-dimensional uniform spin- 1 2 Heisenberg antiferromagnet KNaCuP 2 O 7 probed by P 31 and Na 23 NMR

Here we present the structural and magnetic properties of KNaCuP 2 O 7 investigated via x-ray diffraction, magnetization, specific heat, and P 31 and Na 23 NMR measurements and complementary electronic structure calculations. The temperature-dependent magnetic susceptibility and P 31 NMR shift could be modeled very well by the uniform spin- 1 2 Heisenberg antiferromagnetic chain model with a nearest-neighbor interaction J / k B ≃ 58.7 K . The corresponding mapping using first-principles electronic structure calculations leads to J DFT / k B ≃ 59 K with negligibly small interchain couplings, further confirming that the system is indeed a one-dimensional uniform spin- 1 2 Heisenberg antiferromagnet. The diverging trend of NMR spin-lattice relaxation rates ( 1 / T 1 31 and 1 / T 1 23 ) implies the onset of a magnetic long-range ordering at around T N ≃ 1 K . From the value of T N , the average interchain coupling is estimated to be J ' / k B ≃ 0.28 K . Moreover, the NMR spin-lattice relaxation rates show the dominant contributions from uniform ( q = 0 ) and staggered ( q = ± π / a ) spin fluctuations in the high- and low-temperature regimes, respectively, mimicking one-dimensionality of the spin lattice. We have also demonstrated that 1 / T 1 31 in high temperatures varies linearly with 1 / H , reflecting the effect of spin diffusion on the dynamic susceptibility. The temperature-dependent unit cell volume could be described well using the Debye approximation with a Debye temperature of Θ D ≃ 294 K , consistent with the heat capacity data.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Optical magnons with dominant bond-directional exchange interactions in the honeycomb lattice iridate α — Li 2 IrO 3

We have used resonant inelastic x-ray scattering to reveal optical magnons in a honeycomb lattice iridate α - Li 2 IrO 3 . The spectrum in the energy region 20–25 meV exhibits momentum dependence, of which energy is highest at the location of the magnetic Bragg peak, ( h , k ) = ( ± 0.32 , 0 ) , and lowered toward ( 0 , 0 ) and ( ± 1 , 0 ) . We compare our data with a linear spin-wave theory based on a generic nearest-neighbor spin model. We find that a dominant bond-directional Kitaev interaction of order 20 meV is required to explain the energy scale observed in our study. The observed excitations are understood as stemming from optical magnon modes whose intensity is modulated by a structure factor, resulting in the apparent momentum dependence. We also observed diffuse magnetic scattering arising from the short-range magnetic correlation well above T N . In contrast to Na 2 IrO 3 , this diffuse scattering lacks the C 3 rotational symmetry of the honeycomb lattice, suggesting that the bond anisotropy is far from negligible in α - Li 2 IrO 3 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Measurements of nonequilibrium interatomic forces using time-domain x-ray scattering

Here, we demonstrate an experimental approach to determining the excited-state interatomic forces using femtosecond x-ray pulses from an x-ray free-electron laser. We determine experimentally the excited-state interatomic forces that connect photoexcited carriers to the nonequilibrium lattice dynamics in the prototypical Peierls-distorted material, bismuth. The forces are obtained by a constrained least-squares fit of a pairwise interatomic force model to the excited-state phonon dispersion relation as measured by the time- and momentum-resolved x-ray diffuse scattering. We find that photoexcited carriers weaken predominantly the nearest-neighbor forces, which drives the measured softening of the transverse acoustic modes throughout the Brillouin zone as well as the zone-center A 1g optical mode. This demonstrates a bond-selective approach to measuring electron-phonon coupling relevant to a broad range of photoinduced phase transitions and transient light-driven states in quantum materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Dynamical cluster approximation study of electron localization in the extended Hubbard model

We perform a detailed study of the phase transitions and mechanisms of electron localization in the extended Hubbard model using the dynamical cluster approximation on a 2×2 cluster. We explore the interplay of charge order and Mott physics. We find that a nearest-neighbor Coulomb interaction V causes “screening” effects close to the Mott phase transition, pushing the phase boundary to larger values of U. We also demonstrate the different effects of V on correlations in metallic and insulating regimes, and document the different correlation aspects of charge order and Mott states.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Static and dynamic magnetic properties of honeycomb lattice antiferromagnets Na 2 M 2 TeO 6 , M = Co and Ni

The magnetic structures and spin dynamics of Na 2 CO 2 TeO 6 and Na 2 Ni 2 TeO 6 are investigated by means of elastic and inelastic neutron scattering measurements and the results are discussed in the context of a generalized Kitaev-Heisenberg model on a honeycomb lattice with strong spin-orbit coupling. The large number of parameters involved in the Hamiltonian model is evaluated by using an iterative optimization algorithm capable of extracting model solutions and simultaneously estimating their uncertainty. The analyses indicate that both Co 2+ (d 7 ) and Ni 2+ (d 8 ) antiferromagnets realize bond-dependent anisotropic nearest-neighbor interactions and support the theoretical predictions for the realization of Kitaev physics in 3 d electron systems with effective spins S = 1/2 and 1. By studying the Na-doped system Na 2.4 Ni 2 TeO 6 , we show that the control of Na content can provide an effective route for fine-tuning the magnetic lattice dimensionality, as well as to controlling the bond-dependent anisotropic interactions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗