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At least 865 records · Page 48
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DOE OSTI2016

Magnetotransport of multiple-band nearly antiferromagnetic metals due to hot-spot scattering

Multiple-band electronic structure and proximity to antiferromagnetic (AF) instability are the key properties of iron-based superconductors. In this paper, we explore the influence of scattering by the AF spin fluctuations on transport of multiple-band metals above the magnetic transition. A salient feature of scattering on the AF fluctuations is that it is strongly enhanced at the Fermi surface locations where the nesting is perfect (“hot spots” or “hot lines”). We review derivation of the collision integral for the Boltzmann equation due to AF-fluctuations scattering. In the paramagnetic state, the enhanced scattering rate near the hot lines leads to anomalous behavior of electronic transport in magnetic field. We explore this behavior by analytically solving the Boltzmann transport equation with approximate transition rates. This approach accounts for return scattering events and is more accurate than the relaxation-time approximation. The magnetic-field dependences are characterized by two very different field scales: the lower scale is set by the hot-spot width and the higher scale is set by the total scattering amplitude. A conventional magnetotransport behavior is limited to magnetic fields below the lower scale. In the wide range in-between these two scales, the longitudinal conductivity has linear dependence on the magnetic field and the Hall conductivity has quadratic dependence. The linear dependence of the diagonal component reflects growth of the Fermi-surface area affected by the hot spots proportional to the magnetic field. Finally, we discuss applicability of this theoretical framework for describing of anomalous magnetotransport properties in different iron pnictides and chalcogenides in the paramagnetic state.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Numerical evidence for a chiral spin liquid in the XXZ antiferromagnetic Heisenberg model on the kagome lattice at m = 2 3 magnetization

In this work, we perform an exact-diagonalization study of the spin- 1 2 XXZ Heisenberg antiferromagnet on the kagome lattice at finite magnetization m = 2 3 with an emphasis on the X Y point ( J z = 0 ) and in the presence of a small chiral term. Recent analytic work by Kumar et al. [K. Kumar, K. Sun, and E. Fradkin, Phys. Rev. B 90 , 174409 (2014) ] on the same model, using a newly developed flux attachment transformation, predicts a plateau at this value of the magnetization described by a chiral spin liquid (CSL) with a spin Hall conductance of σ x y = 1 2 . Such a state is topological in nature, has a ground-state degeneracy, and exhibits fractional excitations. We analyze the degeneracy structure in the low-energy manifold, identify the candidate topological states, and use them to compute the modular matrices and Chern numbers, all of which strongly agree with expected theoretical behavior for the σ x y = 1 2 CSL. In the limit of zero chirality, we find on most (not all) clusters that the topological invariants are still those of a CSL.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Directly probing spin dynamics in insulating antiferromagnets using ultrashort terahertz pulses

We investigate spin dynamics in the antiferromagnetic (AFM) multiferroic TbMnO3 using opticalpump, terahertz (THz)-probe spectroscopy. Photoexcitation results in a broadband THz transmission change, with an onset time of 25 ps at 6 K that becomes faster at higher temperatures. We attribute this time constant to spin-lattice thermalization. The excellent agreement between our measurements and previous ultrafast resonant x-ray diffraction measurements on the same material confirms that our THz pulse directly probes spin order. We suggest that this could be the case in general for insulating AFM materials, if the origin of the static absorption in the THz spectral range is magnetic.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Distinct magnetic spectra in the hidden order and antiferromagnetic phases in URu 2 - x Fe x Si 2

We use neutron scattering to compare the magnetic excitations in the hidden order (HO) and antiferromagnetic (AFM) phases in URu 2-x Fe x Si 2 as a function of Fe concentration. The magnetic excitation spectra change significantly between x = 0.05 and x = 0.10, following the enhancement of the AFM ordered moment, in good analogy to the behavior of the parent compound under applied pressure. Prominent lattice-commensurate low-energy excitations characteristic of the HO phase vanish in the AFM phase. The magnetic scattering is dominated by strong excitations along the Brillouin zone edges, underscoring the important role of electron hybridization to both HO and AFM phases, and the similarity of the underlying electronic structure. The stability of the AFM phase is correlated with enhanced local-itinerant electron hybridization.

36 MATERIALS SCIENCE↗
DOE OSTI2016

de Haas–van Alphen study of role of 4 f electrons in antiferromagnetic CeZn 11 as compared to its nonmagnetic analog LaZn 11

Here we present a de Haas–van Alphen study of the Fermi surface of the low-temperature antiferromagnet CeZn 11 and its nonmagnetic analog LaZn 11 , measured by torque magnetometry up to fields of 33T and at temperatures down to 320 mK . Both systems possess similar de Haas–van Alphen frequencies, with three clear sets of features—ranging from 50 T to 4 kT —corresponding to three bands of a complex Fermi surface, with an expected fourth band also seen weakly in CeZn 11 . The effective masses of the charge carriers are very light (<1 m e ) in LaZn 11 but a factor of 2–4 larger in CeZn 11 , indicative of stronger electronic correlations. We perform detailed density functional theory (DFT) calculations for CeZn 11 and find that only DFT+ U calculations with U = 1.5 eV , which localize the 4 f states, provide a good match to the measured de Haas–van Alphen frequencies, once the presence of magnetic breakdown orbits is also considered. Finally, our study suggests that the Fermi surface of CeZn 11 is very close to that of LaZn 11 being dominated by Zn 3d , as the Ce 4 f states are localized and have little influence on its electronic structure, however, they are responsible for its magnetic order and contribute to enhance electronic correlations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Tricritical point of the f -electron antiferromagnet US b 2 driven by high magnetic fields

In pulsed magnetic fields up to 65 T and at temperatures below the Néel transition, our magnetization and magnetostriction measurements reveal a field-induced metamagneticlike transition that is suggestive of an antiferromagnetic to ferrimagnetic ordering. Our data also suggest a change in the nature of this metamagneticlike transition from second- to first-order-like near a tricritical point at T tc ~ 145K and H c ~ 52 T. At high fields for H > H c we found a decreased magnetic moment roughly half of the moment determined by neutron powder diffraction. Lastly, we propose that the decreased moment and lack of saturation at high fields indicate the presence of a field-induced ferrimagnetic state above the tricritical point of the H-T phase diagram for USb 2 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Impurities near an antiferromagnetic-singlet quantum critical point

Heavy-fermion systems and other strongly correlated electron materials often exhibit a competition between antiferromagnetic (AF) and singlet ground states. We examine the effect of impurities in the vicinity of such an AF-singlet quantum critical point (QCP), through an appropriately defined “impurity susceptibility” χimp, using exact quantum Monte Carlo simulations. Our key finding is a connection within a single calculational framework between AF domains induced on the singlet side of the transition and the behavior of the nuclear magnetic resonance (NMR) relaxation rate 1/T1. Furthermore, we show that local NMR measurements provide a diagnostic for the location of the QCP, which agrees remarkably well with the vanishing of the AF order parameter and large values of χimp.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Influence of uniaxial single-ion anisotropy on the magnetic and thermal properties of Heisenberg antiferromagnets within unified molecular field theory

Here, the influence of uniaxial single-ion anisotropy –DS 2 z on the magnetic and thermal properties of Heisenberg antiferromagnets (AFMs) is investigated. The uniaxial anisotropy is treated exactly and the Heisenberg interactions are treated within unified molecular field theory (MFT), where thermodynamic variables are expressed in terms of directly measurable parameters. The properties of collinear AFMs with ordering along the z axis (D>0) in applied field H z = 0 are calculated versus D and temperature T, including the ordered moment μ, the Néel temperature T N , the magnetic entropy, internal energy, heat capacity, and the anisotropic magnetic susceptibilities χ ∥ and χ ⊥ in the paramagnetic (PM) and AFM states. The high-field average magnetization per spin μ z (H z ,D,T) is found, and the critical field H c (D,T) is derived at which the second-order AFM to PM phase transition occurs. The magnetic properties of the spin-flop (SF) phase are calculated, including the zero-field properties T N (D) and μ(D,T). The high-field μ z (H z ,D,T) is determined, together with the associated spin-flop field H SF (D,T) at which a second-order SF to PM phase transition occurs. The free energies of the AFM, SF, and PM phases are derived from which H z –T phase diagrams are constructed. For f J =–1 and –0.75, where f J = θ pJ /T NJ and θ pJ and T NJ are the Weiss temperature in the Curie-Weiss law and the Néel temperature due to exchange interactions alone, respectively, phase diagrams in the H z –T plane similar to previous results are obtained. However, for f J = 0 we find a topologically different phase diagram where a spin-flop bubble with PM and AFM boundaries occurs at finite H z and T. Also calculated are properties arising from a perpendicular magnetic field, including the perpendicular susceptibility χ ⊥ (D,T), the associated effective torque at low fields arising from the –DS 2 z term in the Hamiltonian, the high-field perpendicular magnetization μ ⊥ , and the perpendicular critical field H c⊥ at which the second-order AFM to PM phase transition occurs. In addition to the above results for D > 0, the T N (D) and ordered moment μ(T,D) for collinear AFM ordering along the x axis with D < 0 are determined. In order to compare the properties of the above spin systems with those of noninteracting systems with –DS 2 z uniaxial anisotropy with either sign of D, Supplemental Material is provided in which results for the thermal and magnetic properties of such noninteracting spin systems are given.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Antiferromagnetism in the van der Waals layered spin-lozenge semiconductor CrTe 3

We have investigated the crystallographic, magnetic, and transport properties of the van der Waals bonded, layered compound CrTe 3 on single-crystal and polycrystalline materials. Furthermore, the crystal structure contains layers made up of lozenge-shaped Cr 4 tetramers. Electrical resistivity measurements show the crystals to be semiconducting, with a temperature dependence consistent with a band gap of 0.3 eV. The magnetic susceptibility exhibits a broad maximum near 300 K characteristic of low dimensional magnetic systems. Weak anomalies are observed in the susceptibility and heat capacity near 55 K, and single-crystal neutron diffraction reveals the onset of long-range antiferromagnetic order at this temperature. Strongly dispersive spin waves are observed in the ordered state. Significant magnetoelastic coupling is indicated by the anomalous temperature dependence of the lattice parameters and is evident in structural optimization in van der Waals density functional theory calculations for different magnetic configurations. The cleavability of the compound is apparent from its handling and is confirmed by first-principles calculations, which predict a cleavage energy 0.5 J / m 2 , similar to graphite. Based on our results, CrTe 3 is identified as a promising compound for studies of low dimensional magnetism in bulk crystals as well as magnetic order in monolayer materials and van der Waals heterostructures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Gapped excitations in the high-pressure antiferromagnetic phase of URu 2 Si 2

Here, we report a neutron scattering study of the magnetic excitation spectrum in each of the three temperature and pressure driven phases of URu 2 Si 2 . We also found qualitatively similar excitations throughout the (H0L) scattering plane in the hidden order and large moment phases, with no changes in the hbar-omega-widths of the excitations at the Sigma = (1.407,0,0) and Z = (1,0,0) points, within our experimental resolution. There is, however, an increase in the gap at the Sigma point and an increase in the first moment of both excitations. At 8 meV where the Q-dependence of magnetic scattering in the hidden order phase is extended in Q-space, the excitations in the large moment phase are sharper. Furthermore, the expanded Q-hbar-omega coverage of this study suggest more complete nesting within the antiferromagnetic phase, an important property for future theoretical predictions of a hidden order parameter.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Competing magnetic instabilities in the weak itinerant antiferromagnetic TiAu

The binary intermetallic compound TiAu is distinguished by an extremely sharp and narrow density of states peak at the Fermi level that has been proposed, via scattering between mirrored van Hove singularities, to be the mechanism for antiferromagnetic ordering versus the more fundamental ferromagnetic Stoner instability. Here we study, using density functional theory methods, magnetic tendencies and effects of doping, the latter within the virtual crystal approximation (VCA). Ferromagnetic tendencies are quantified using the fixed spin moment approach, illustrating the strong Stoner instability that does not, however, provide the ground state. Use of VCA results allows the identification of the value of the Stoner exchange constant I = 0.74eV for Ti. Magnetic fluctuations not included with semilocal density functionals are quantified with the procedure provided by Ortenzi and coauthors, with alloy concentrations corresponding to the quantum critical points reduced by a factor of three to five. Furthermore, our results provide useful guidelines for experimental doping studies of TiAu.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Robust antiferromagnetic spin waves across the metal-insulator transition in hole-doped BaMn 2 As 2

BaMn 2 As 2 is an antiferromagnetic insulator where a metal-insulator transition occurs with hole doping via the substitution of Ba with K. The metal-insulator transition causes only a small suppression of the Néel temperature (T N ) and the ordered moment, suggesting that doped holes interact weakly with the Mn spin system. Powder inelastic neutron scattering measurements were performed on three different samples of Ba 1 - x K x Mn 2 As 2 with x = 0 , 0.125, and 0.25 to study the effect of hole doping and metallization on the spin dynamics. We compare the neutron intensities to a linear spin-wave theory approximation to the J 1 $-$ J 2 $-$ J c Heisenberg model. Hole doping is found to introduce only minor modifications to the exchange energies and spin gap. Lastly, the changes observed in the exchange constants are consistent with the small drop of T N with doping.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Signatures of the Mott transition in the antiferromagnetic state of the two-dimensional Hubbard model

The properties of a phase with large correlation length can be strongly influenced by the underlying normal phase. Here, we illustrate this by studying the half-filled two-dimensional Hubbard model using cellular dynamical mean-field theory with continuous-time quantum Monte Carlo. Sharp crossovers in the mechanism that favors antiferromagnetic correlations and in the corresponding local density of states are observed. We found that these crossovers occur at values of the interaction strength U and temperature T that are controlled by the underlying normal-state Mott transition.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2017

Effects of an additional conduction band on the singlet-antiferromagnet competition in the periodic Anderson model

The competition between antiferromagnetic (AF) order and singlet formation is a central phenomenon of the Kondo and periodic Anderson Hamiltonians and of the heavy fermion materials they describe. In this paper, we explore the effects of an additional conduction band on magnetism in these models, and, specifically, on changes in the AF-singlet quantum critical point (QCP) and the one particle and spin spectral functions. To understand the magnetic phase transition qualitatively, we first carry out a self-consistent mean field theory (MFT). The basic conclusion is that, at half filling, the coupling to the additional band stabilizes the AF phase to larger f d hybridization V in the PAM. We also explore the possibility of competing ferromagnetic phases when this conduction band is doped away from half filling. Here, we next employ quantum Monte Carlo (QMC) which, in combination with finite size scaling, allows us to evaluate the position of the QCP using an exact treatment of the interactions. This approach confirms the stabilization of AF order, which occurs through an enhancement of the Ruderman-Kittel-Kasuya-Yosida (RKKY) interaction. QMC results for the spectral function A (q,ω) and dynamic spin structure factor χ (q,ω) yield additional insight into the AF-singlet competition and the low temperature phases.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Itinerant G-type antiferromagnetic order in SrCr 2 As 2

Here, neutron-diffraction and magnetic susceptibility studies of polycrystalline SrCr 2 As 2 reveal that this compound is an itinerant G-type antiferromagnet below the Néel temperature T N = 590(5) K with the Cr magnetic moments aligned along the tetragonal c axis. The system remains tetragonal to the lowest measured temperature (~12 K). The lattice parameter ratio c/a and the magnetic moment saturate at about the same temperature below ~200 K, indicating a possible magnetoelastic coupling. The ordered moment μ = 1.9(1)μ B/Cr , measured at T = 12 K, is significantly reduced compared to its localized value (4μ B/Cr ) due to the itinerant character brought about by hybridization between the Cr 3d and As 4p orbitals.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

GdPtPb: A noncollinear antiferromagnet with distorted kagome lattice

In the spirit of searching for Gd-based, frustrated, rare earth magnets, we have found antiferomagnetism (AF) in GdPtPb, which crystallizes in the ZrNiAl-type structure that has a distorted kagome lattice of Gd triangles. Single crystals were grown and investigated using structural, magnetic, transport, and thermodynamic measurements. GdPtPb orders antiferromagnetically at 15.5 K, arguably with a planar, noncollinear structure. The high temperature magnetic susceptibility data reveal an “anti-frustration” behavior having a frustration parameter, |f| = |Θ|/T N = 0.25, which can be explained by mean field theory within a two-sublattice model. Here, the study of the magnetic phase diagram down to T = 1.8K reveals a change of magnetic structure through a metamagnetic transition at around 20 kOe and the disappearance of the AF ordering near 140 kOe. In total, our work indicates that GdPtPb can serve as an example of a planar, noncollinear AF with a distorted kagome magnetic sublattice.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Spin dynamics in the stripe-ordered buckled honeycomb lattice antiferromagnet Ba 2 NiTeO 6

We carried out inelastic neutron scattering experiments on a buckled honeycomb lattice antiferromagnet Ba 2 NiTeO 6 exhibiting a stripe structure at a low temperature. Magnetic excitations are observed in the energy range of ℏω≲10 meV having an anisotropy gap of 2 meV at 2 K. We perform spin-wave calculations to identify the spin model. The obtained microscopic parameters are consistent with the location of the stripe structure in the classical phase diagram. Furthermore, the Weiss temperature independently estimated from a bulk magnetic susceptibility is consistent with the microscopic parameters. The results reveal that a competition between the nearest-neighbor and next-nearest-neighbor interactions that together with a relatively large single-ion magnetic anisotropy stabilize the stripe magnetic structure.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2017

Magnetic structure of the mixed antiferromagnet NdMn 0.8 Fe 0.2 O 3

The magnetic structure of the mixed antiferromagnet NdMn 0.8 Fe 0.2 O 3 was resolved. Neutron powder diffraction data definitively resolve the Mn sublattice with a magnetic propagation vector k=(000) and with the magnetic structure (A x , F y , G z ) for 1.6 K N (≈ 59 K). The Nd sublattice has a (0, f y , 0) contribution in the same temperature interval. The Mn sublattice undergoes a spin-reorientation transition at T 1 ≈ 13 K while the Nd magnetic moment abruptly increases at this temperature. Powder x-ray diffraction shows a strong magnetoelastic effect at T N but no additional structural phase transitions from 3 to 300 K. Density functional theory calculations confirm the magnetic structure of the undoped NdMnO 3 as part of our analysis. Taken together, these results show that the magnetic structure of the Mn sublattice in NdMn 0.8 Fe 0.2 O 3 is a combination of the Mn and Fe parent compounds, but the magnetic ordering of the Nd sublattice spans a broader temperature interval than in the case of NdMnO 3 and NdFeO 3 . Lastly, this result is a consequence of the fact that the Nd ions do not order independently, but via polarization from the Mn/Fe sublattice.

36 MATERIALS SCIENCE↗