Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Spin density functionals”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 955 records · Page 53

In-beam γ-ray spectroscopy of 32 Mg via direct reactions

Background: The nucleus 32 Mg (N=20 and Z=12) plays a central role in the so-called “island of inversion,” where in the ground states sd-shell neutrons are promoted to the fp-shell orbitals across the shell gap, resulting in the disappearance of the canonical neutron magic number N=20. Purpose: The primary goals of this work are to extend the level scheme of 32Mg, provide spin-parity assignments to excited states, and discuss the microscopic structure of each state through comparisons with theoretical calculations. Method: In-beam γ-ray spectroscopy of 32 Mg was performed using two direct-reaction probes: one-neutron (two-proton) knockout reactions on 33 Mg ( 34 Si). Final-state exclusive cross sections and parallel momentum distributions were extracted from the experimental data and compared with eikonal-based reaction model calculations combined with shell-model overlap functions. Results: Owing to the remarkable selectivity of the one-neutron and two-proton knockout reactions, a significantly updated level scheme for 32 Mg, which exhibits negative-parity intruder and positive-parity normal states, was constructed. The experimental results were confronted with four different nuclear structure models. Conclusions: In some of these models, different aspects of 32 Mg and the transition into the island of inversion are well described. However, unexplained discrepancies remain, and, even with the help of these state-of-the-art theoretical approaches, the structure of this key nucleus is not yet fully captured.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Delocalized polaron and Burstein-Moss shift induced by Li in α–V 2 O 5 : A DFT + DMFT study

For this work, we performed density functional theory (DFT)+U and dynamical mean field theory (DMFT) calculations with a continuous-time quantum Monte Carlo impurity solver to investigate the electronic properties of V 2 O 5 and Li x V 2 O 5 (x = 0.125 and 0.25). Pristine V 2 O 5 is a charge-transfer insulator with strong O p–V d hybridization, and it exhibits a large band gap (E gap ) as well as a nonzero conduction-band (CB) gap.We show that the band gap, the number of d electrons of vanadium, N d , and the CB gap for V 2 O 5 obtained from our DMFT calculations are in excellent agreement with the experimental values. While the DFT +U approach replicates the experimental band gap, it overestimates the value of N d and underestimates the CB gap. In the presence of low Li doping, the electronic properties of V 2 O 5 are mainly driven by a polaronic mechanism, and electron spin resonance and electron nuclear double resonance spectroscopies observed the coexistence of free and bound polarons. Notably, our DMFT results identify both polaron types, with the bound polaron being energetically preferred, while the DFT +U method only predicts the free polaron. Our DMFT analysis also reveals that increased Li doping leads to electron filling in the conduction band, shifting the Fermi level. This result is consistent with the observed Burstein-Moss shift upon enhanced Li doping, and we thus demonstrate that the DFT + DMFT approach can be used for an accurate and realistic description of strongly correlated materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Relationship between A-site cation and magnetic structure in 3d–5d–4f double perovskite iridates Ln 2 NiIrO 6 ( Ln = La, Pr, Nd)

We report a comprehensive investigation of Ln 2 NiIrO 6 (Ln=La, Pr, Nd) using thermodynamic and transport properties, neutron powder diffraction, resonant inelastic x-ray scattering, and density-functional theory (DFT) calculations to investigate the role of A-site cations on the magnetic interactions in this family of hybrid 3d–5d–4f compositions. Magnetic structure determination using neutron diffraction reveals antiferromagnetism for La 2 NiIrO 6 , a collinear ferrimagnetic Ni and Ir state that is driven to long-range antiferromagnetism upon the onset of Nd ordering in Nd 2 NiIrO 6 , and a noncollinear ferrimagnetic Ni and Ir sublattice interpenetrated by a ferromagnetic Pr lattice for Pr 2 NiIrO 6 . For Pr 2 NiIrO 6 , heat-capacity results reveal the presence of two independent magnetic sublattices, and transport resistivity indicates insulating behavior and a conduction pathway that is thermally mediated. Here, a first principles DFT calculation elucidates the existence of the two independent magnetic sublattices within Pr 2 NiIrO 6 and offers insight into the behavior in La 2 NiIrO 6 and Nd 2 NiIrO 6 . Resonant inelastic x-ray scattering is consistent with spin-orbit coupling splitting the t 2 g manifold of octahedral Ir 4+ into a J eff = 1/2 and J eff = 3/2 state for all members of the series considered.

36 MATERIALS SCIENCE↗

Theory of glide symmetry protected helical edge states in a WTe 2 monolayer

Helical edge states in quantum spin Hall (QSH) materials are central building blocks of topological matter design and engineering. Despite their principal topological protection against elastic backscattering, the level of operational stability depends on manifold parameters such as the band gap of the given semiconductor system in the “inverted” regime, temperature, disorder, and crystal orientation. Here, we theoretically investigate electronic and transport properties of QSH edge states in large gap 1-T' WTe 2 monolayers. We explore the impact of edge termination, disorder, temperature, and interactions on experimentally addressable edge state observables, such as local density of states and conductance. We show that conductance quantization can remain surprisingly robust even for heavily disordered samples because of an anomalously small edge state decay length and additional protection related to the large direct gap allowed by glide symmetry. From the simulation of temperature-dependent resistance, we find that moderate disorder enhances the stability of conductance by localizing bulk states. We evaluate the edge state velocity and Luttinger liquid parameter as functions of the chemical potential, finding prospects for physics beyond linear helical Luttinger liquids in samples with ultraclean and well-defined edges.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

A 9.2-GHz clock transition in a Lu(II) molecular spin qubit arising from a 3,467-MHz hyperfine interaction

Spins in molecules are particularly attractive targets for next-generation quantum technologies, enabling chemically programmable qubits and potential for scale-up via self-assembly. Here, we report observation of one of the largest hyperfine interactions for a molecular system, A iso = 3467±50 MHz, along with an associated clock transition of unprecedented magnitude. This is achieved through chemical control of the degree of s-orbital mixing into the spin-bearing d-orbital associated with a series of spin-½ La(II) and Lu(II) complexes. Increased s-orbital character reduces spin-orbit coupling and enhances the electron-nuclear Fermi contact interaction. Both outcomes are advantageous for quantum applications: the former reduces spin-lattice relaxation, while the latter maximizes the hyperfine interaction that, in turn, generates a 9 gigahertz clock transition, leading to an increase in phase memory time from 1.0±0.4 to 12±1 microseconds for one of the Lu(II) complexes. Furthermore, these findings suggest strategies for development of molecular quantum technologies, akin to trapped ion systems.

36 MATERIALS SCIENCE↗

Evidence of Ba-substitution induced spin-canting in the magnetic Weyl semimetal EuCd 2 As 2

Recently EuCd 2 As 2 was predicted to be a magnetic Weyl semimetal with a lone pair of Weyl nodes generated by A-type antiferromagnetism and protected by a rotational symmetry. However, it was soon discovered that the actual magnetic structure broke the rotational symmetry and internal pressure was later suggested as a route to stabilize the desired magnetic state. In this work we test this prediction by synthesizing a series of Eu 1-x BaxCd 2 As 2 single crystals and studying their structural, magnetic, and transport properties via both experimental techniques and first-principles calculations. We find that small concentrations of Ba (~3%–10%) lead to a small out-of-plane canting of the Eu moment. However, for higher concentrations this effect is suppressed and a nearly in-plane model is recovered. Studying the transport properties we find that all compositions show evidence of an anomalous Hall effect dominated by the intrinsic mechanism as well as large negative magnetoresistances in the longitudinal channel. A nonmonotonic evolution of the transport properties is seen across the series which correlates to the proposed canting suggesting canting may enhance the topological effects. Careful density functional theory calculations using an all-electron approach revise prior predictions finding a purely ferromagnetic ground state with in-plane moments for both the EuCd 2 As 2 and Eu 0.5 Ba 0.5 Cd 2 As 2 compounds, corroborating our experimental findings. This work suggests that Ba substitution can tune the magnetic properties in unexpected ways which correlate to changes in measures of topological properties, encouraging future work to locate the ideal Ba concentration for Eu moment canting.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

A-type antiferromagnetic order in MnBi 4 Te 7 and MnBi 6 Te 10 single crystals

MnBi 4 Te 7 and MnBi 6 Te 10 are two members with n = 2 and 3 in the family of MnBi 2 n Te 3 n + 1 where the n = 1 member, MnBi 2 Te 4 , has been intensively investigated as the first intrinsic antiferromagnetic topological insulator. In this work, we report the A-type antiferromagnetic order in these two compounds by measuring magnetic properties, electrical and thermal transport, specific heat, and single-crystal neutron diffraction. Both compounds order into an A-type antiferromagnetic structure as does MnBi 2 Te 4 with ferromagnetic planes coupled antiferromagnetically along the crystallographic c axis. While no evidence for any in-plane ordered moment is found for MnBi 2 Te 4 or MnBi 6 Te 10 , weak reflections at half- L positions along the [0 0 L ] direction are observed for MnBi 4 Te 7 suggesting an in-plane ordered moment around 0.15 μ B / Mn . The ordering temperature, T N , is 13 K for MnBi 4 Te 7 and 11 K for MnBi 6 Te 10 . The magnetic order is also manifested in the anisotropic magnetic properties. Furthermore, for both compounds, the interlayer coupling is weak and a spin-flip transition occurs when a magnetic field of around 1.6 kOe is applied along the c axis at 2 K. As observed in MnBi 2 Te 4 , when cooling across T N , no anomaly was observed in the temperature dependence of thermopower. On the other hand, critical scattering effects are observed in thermal conductivity although the effect is less pronounced than that in MnBi 2 Te 4 .

36 MATERIALS SCIENCE↗

Density functional theory investigations into the magnetic ordering of U 3 O 8

Density functional theory (DFT) has been highly successful in supporting experimental materials science; however, a correct electronic ground state is required to realize the full theoretical capacity of DFT. The uranium oxides, α–U 3 O 8 in particular, are simultaneously technologically important materials and theoretically challenging for DFT because the uranium magnetic ground state is not obvious. This is true for both experiment and theory—magnetic susceptibility measurements indicate an antiferromagnetic (AFM) ground state with transitions near 4.2 and 8.0 K, but the ordering itself is not known. Theoretical literature reports are in contradiction, with independent studies finding paramagnetic, ferromagnetic (FM), and AFM states as the lowest energy configuration. However, recent inelastic neutron scattering experiments suggested an uninvestigated magnetic structure with ordering along the [0.5 1 1] plane, motivating a theoretical reinvestigation. Using this insight, we calculated the relative energy of FM and AFM orderings along [0.5 1 1], [0.5 0 0], [0 1 0], and [0 0 1] using noncollinear DFT calculations with spin-orbital coupling. In this work, we found that the [0.5 1 1] AFM structure is lower in energy than FM or AFM orderings along the low Miller index directions. We also investigated polarization of the magnetic moment along each lattice vector and found that polarization along the out-of-plane direction is the energetically preferred orientation for the AFM structures. Additionally, we found in all calculations that moments initially pointing along the in-plane lattice vectors significantly relax until they point along the coordinate between the two crystallographically distinct uranium sites with complex noncollinear magnetic configurations. The new [0.5 1 1] AFM magnetic structure provides an additional path forward toward understanding the electronic structure of α-U 3 O 8 and lends theoretical credibility to recent neutron scattering results.

36 MATERIALS SCIENCE↗

Proximity Magnetism in Mn(Bi,Sb) 2 Te 4 –(Bi,Sb) 2 Te 3 /MnTe Natural Heterostructures

Magnetic topological insulators and their heterostructures provide significant opportunities to couple band topology with a nontrivial spin configuration for enhanced spintronic device performance, as well as designing magnetoelectric systems and functionalities. We find that Mn interdiffusion from MnTe when interfaced with (Bi,Sb) 2 Te 3 stabilizes as self-organized Mn(Bi,Sb) 2 Te 4 septuple lamellae among alternating (Bi,Sb) 2 Te 3 quintuple layers, as observed using scanning transmission electron microscopy and depth-sensitive polarized neutron reflectometry. We further demonstrate a valuable combination of magnetic and topological orders in these naturally formed Mn(Bi,Sb) 2 Te 4 –(Bi,Sb) 2 Te 3 heterostructures, which are exchange-coupled with MnTe. Magnetotransport experiments and quantum magnetism simulations reveal that, above its own Néel temperature T N ∼ 20 K, Mn(Bi,Sb) 2 Te 4 mediates the exchange field leading to an anomalous Hall effect at the (Bi,Sb) 2 Te 3 /MnTe interface, with an enhanced interfacial T N exceeding 200 K, approaching that of the bulk MnTe. This magnetic interface, in turn, allows a robust and deterministic spin–orbit torque switching without an external magnetic field at a low critical current density of 3 × 10 5 A cm –2 . The antiferromagnetically coupled architecture of Mn(Bi,Sb) 2 Te 4 –(Bi,Sb) 2 Te 3 /MnTe, featuring magnetic and topological proximity effects across a chalcogenide backbone, is rich in fundamental interface physics and holds the potential for practical applications in spintronics.

magnetic topological insulator↗

A critical comparison of CH∙∙∙π versus π∙∙∙π interactions in the benzene dimer: obtaining benchmarks at the CCSD(T) level and assessing the accuracy of lower scaling methods

In this study, we have established CCSD(T)/CBS (Complete Basis Set) limits for 3 stationary points on the benzene dimer potential energy surface, corresponding to the π∙∙∙π (parallel displaced or PD(C 2h ), minimum) and CH∙∙∙π (T-shaped or T(C 2v ), transition state) and tilted T-shaped (or TT(Cs), minimum) bonding scenarios considering both the structure and binding energy. The CCSD(T)/CBS binding energies are -2.65 ± 0.02 (PD), -2.74 ± 0.03 (T), and -2.83 ± 0.01 kcal mol -1 (TT). To this end, the CH∙∙∙π is ~0.2 kcal mol -1 stronger than the π∙∙∙π interaction, whereas the tilting of the CH donating benzene molecule with respect to the other benzene is worth 0.1 kcal mol -1 . As previously discussed in the literature, the MP2 level of theory does not provide a close match for either the energy or structure, yet the SCS-MP2 yields structures in excellent agreement with respect to the CCSD(T) result. It is found that the SCS-MI-MP2 also gives optimized structures very close to SCS-MP2 (within ~0.01 Å of the benchmark). Despite the closer match in structure, the spin-biased MP2 methods (SCS-, SCS-MI-, and SOS-MP2) incorrectly predict the relative stabilities of the isomers. That said, none of the spin biased MP2 methods offers a good compromise between energy and structure for the systems examined. Finally, the CCSD(T)/CBS benchmarks were used to assess the performance of 13 DFT functionals selected from different rungs of Jacob's ladder. Several functionals such as TPSS-D3, B3LYP-D3, B97-D, B97-D3, and B2PLYP-D3 provided a good description of the binding energies for both CH∙∙∙π and π∙∙∙π interactions, yielding values within 6% of the CCSD(T)/CBS benchmark values. Unlike the MP2 methods, these functionals correctly predict the relative stability of the PD(C 2h ) and T(C 2v ) dimers. Further, we find that there is no systematic improvement as Jacob's ladder is ascended (increased complexity of functional). The best functionals that result in a good compromise between structure and energy accuracy are B97-D3 and B2PLYP-D3 for both the CH∙∙∙π and π∙∙∙π interaction. Despite the impressive performance of these functionals, a challenge that remains is ensuring the transferability of these density functionals in accurately describing the interaction between dimers of larger aromatic molecules, the latter requiring high-level benchmarks for these systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Effect of Anisotropic Confinement on Electronic Structure and Dynamics of Band Edge Excitons in Inorganic Perovskite Nanowires

Inorganic lead halide perovskite nanostructures show promise as the active layers in photovoltaics, light emitting diodes, and other optoelectronic devices. They are robust in the presence of oxygen and water, and the electronic structure and dynamics of these nanostructures can be tuned through quantum confinement. Here we create aligned bundles of CsPbBr3 nanowires with widths resulting in quantum confinement of the electronic wave functions and subject them to ultrafast microscopy. We directly image rapid one-dimensional exciton diffusion along the nanowires, and we measure an exciton trap density of roughly one per nanowire. Using transient absorption microscopy, we observe a polarization-dependent splitting of the band edge exciton line, and from the polarized fluorescence of nanowires in solution, we determine that the exciton transition dipole moments are anisotropic in strength. Furthermore, our observations are consistent with a model in which splitting is driven by shape anisotropy in conjunction with long-range exchange.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Synergetic Ferroelectricity and Superconductivity in Zero-Density Dirac Semimetals near Quantum Criticality

Here, we study superconductivity in a three-dimensional zero-density Dirac semimetal in proximity to a ferroelectric quantum critical point. We find that the interplay of criticality, inversion-symmetry breaking, and Dirac dispersion gives rise to a robust superconducting state at the charge-neutrality point, where no Fermi surface is present. Using Eliashberg theory, we show that the ferroelectric quantum critical point is unstable against the formation of a ferroelectric density wave (FDW), whose fluctuations, in turn, lead to a first-order superconducting transition. Surprisingly, long-range superconducting and FDW orders are found to cooperate with each other, in contrast to the more usual scenario of phase competition. Therefore, we suggest that driving charge neutral Dirac materials, e.g., Pb x Sn 1–x Te, through a ferroelectric quantum critical point may lead to superconductivity intertwined with FDW order.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Phase transitions and potential ferroelectricity in noncentrosymmetric KNaNbOF 5

Increasing the number of known ferroelectrics requires expanding the chemical design space and mechanisms producing ferroelectricity. To that end, we examine the displacive, noncentrosymmetric-to-centrosymmetric phase transition in the oxyfluoride KNaNbOF 5 using ab initio calculations and Landau theory. Here we predict an intermediate Pnma phase occurs in the transition from the known low- and high-temperature phases, Pna2 1 and Cmcm, respectively, which we subsequently confirm using high-resolution and in situ 19 F magic-angle spinning nuclear magnetic resonance. Using the intermediate structure, we then calculate the monodomain polarization switching barrier in KNaNbOF 5 to be ~ 93 meV per formula unit, comparable to existing ferroelectrics. The reversal of the polarization is due to uncompensated antipolar displacements of oxygen and fluorine and does not require oxygen and fluorine site exchange as in other nonswitchable heteroanionic materials, which makes KNaNbOF 5 a viable oxyfluoride for a switchable electric polarization.

36 MATERIALS SCIENCE↗

Valley relaxation of resident electrons and holes in a monolayer semiconductor: Dependence on carrier density and the role of substrate-induced disorder

Using time-resolved optical Kerr rotation, here we measure the low-temperature valley dynamics of resident electrons and holes in exfoliated WSe 2 monolayers as a systematic function of carrier density. In an effort to reconcile the many disparate timescales of carrier valley dynamics in monolayer semiconductors reported to date, we directly compare the doping-dependent valley relaxation in two electrostatically gated WSe 2 monolayers having different dielectric environments. In a fully encapsulated structure ( hBN / WSe 2 / hBN , where hBN is hexagonal boron nitride), valley relaxation is found to be monoexponential. The valley relaxation time τ v is quite long ( ~ 10 μ s ) at low carrier densities, but decreases rapidly to less than 100 ns at high electron or hole densities ≳ 2 × 10 12 cm – 2 . In contrast, in a partially encapsulated WSe 2 monolayer placed directly on silicon dioxide ( hBN / WSe 2 / SiO 2 ) , carrier valley relaxation is multiexponential at low carrier densities. The difference is attributed to environmental disorder from the SiO 2 substrate. Unexpectedly, very small out-of-plane magnetic fields can increase τ v , especially in the hBN / WSe 2 / SiO 2 structure, suggesting that localized states induced by disorder can play an important role in depolarizing spins and mediating the valley relaxation of resident carriers in monolayer transition-metal dichalcogenide semiconductors.

36 MATERIALS SCIENCE↗

A -type antiferromagnetic order in the Zintl-phase insulator EuZn 2 P 2

Zintl phases, containing strongly covalently bonded frameworks with separate ionically bonded ions, have emerged as a critical materials family in which to couple magnetism and strong spin-orbit coupling to drive diverse topological phases of matter. Here we report the single-crystal synthesis, magnetic, thermodynamic, transport, and theoretical properties of the Zintl compound EuZn 2 P 2 that crystallizes in the anti-La 2 O 3 (CaAl 2 Si 2 ) P-3m1 structure, containing triangular layers of Eu 2+ ions. In-plane resistivity measurements reveal insulating behavior with an estimated activation energy of E g = 0.11eV. Specific heat and magnetization measurements indicate antiferromagnetic ordering at T N = 23K. Curie-Weiss analysis of in-plane and out of plane magnetic susceptibility from T = 150 to 300 K yields p eff = 8.61 for μ 0 H⊥c and p eff = 7.74 for μ 0 H//c, close to the expected values for the 4f 7 J = S = 7/2 Eu 2+ ion and indicative of weak anisotropy. Below T N , a significant anisotropy of χ ⊥ /χ // ≈ 2.3 develops, consistent with A-type magnetic order as observed in isostructural analogs and as predicted by the density functional theory calculations reported herein. The positive Weiss temperatures of θ W =19.2K for μ 0 H⊥c and θ W =41.9K for μ 0 H//c show a similar anisotropy and suggest competing ferromagnetic and antiferromagnetic interactions. Comparing Eu magnetic ordering temperatures across trigonal EuM 2 X 2 (M= divalent metal, X= pnictide) shows that EuZn 2 P 2 exhibits the highest ordering temperature, with variations in T N correlating with changes in expected dipolar interaction strengths within and between layers and independent of the magnitude of electrical conductivity. These results provide experimental validation of the crystochemical intuition that the cation Eu 2+ layers and the anionic (M 2 X 2 ) 2– framework can be treated as electronically distinct subunits, enabling further predictive materials design.

36 MATERIALS SCIENCE↗

Photoproduction of K0K0-bar with the GlueX Experiment

In this dissertation, we study photoproduction of K0 ?K 0 through the KSKLp and KSKSp ?nal states with the GlueX Phase-I (GlueX-I) data set. We measure the spin-density matrix elements (SDMEs) and di?erential cross section of ?(1020) ! KSKL to better understand photoproduction of light vector mesons. A mass independent Partial Wave Analysis (PWA) of the KSKL and KSKS meson spectrum below 2 GeV is also undertaken to study the meson spectrum with JPC = even++ and odd??. The ?(1020) di?erential cross section is measured at E = 8:2 ? 8:8 GeV and ?t = 0:15 ? 1:00 GeV2. The di?erential cross section is well described by an exponential decay with slope 4:44?0:01 GeV?2 and the integrated cross section is determined to be 295:7?0:4 nb, only statistical uncertainties are quoted. Both measurements are consistent and far more precise than the previous measurement by Ballam et al. [1]. The ?(1020) SDMEs were measured in nine bins of ?t in the same range. At low ?t, we ?nd the data were consistent with s-channel helicity conservation, SCHC, i. e. the only non-zero SDMEs were ?1 1?1 = ?Im(?2 1?1) = 1=2. At higher ?t, the SDMEs deviate from SCHC and the measurements indicate this is due to natural parity exchange since we observe that the SDMEs are consistent with zero unnatural exchange. We also ?find that the contribution from helicity double-flip amplitudes is consistent with zero. The measured SDMEs are in poor agreement with theoretical predictions put forward by JPAC [35]. These measurements will serve as input to re?ne models of production processes, which will be essential for the interpretation of possible signals of exotic mesons in GlueX. Analysis of the spectrum above the ?(1020) indicates the presence of at least three particles at ? 1:50, ? 1:75, and 2:20 GeV. We employ simple parametrizations of the resonance line shape based on relativistic Breit-Wigner functions considering cases with and without interference. The resonance at ? 1:50 GeV is not identifi?ed as any specifi?c resonance, but could be due to interference between the ?(1450) and !(1420). Our models favor the resonance at ~1:75 GeV as the X(1750) rather than the ?(1680). We ?find that introducing a third Breit-Winger into the models improves the ?t quality with the ?2/ndf going from 1.75 to 1.59 and 1.41 to 1.18 for models without and with interference respectively. A PWA of the KSKL spectrum indicates that the spectrum is consistent with exclusively spin-1 contribution up to ? 1:6 GeV. Above ? 1:6 GeV we ?find evidence for a small spin-3 contribution. We also ?nd that the spectrum predominantly positive reflectivity up to ? 1:6 GeV, after which the spectrum becomes a nearly equal mix of both. The KSKS system shows a rich spectrum with multiple resonance structures but is more statistically limited than the KSKL system. Modelling the line shape we ?find evidence at greater than 10? level in favor of a resonance at ? 1:75 GeV. The model parameters suggest this resonance is the f0(1710). The PWA of the KSKS system was inconclusive. However, using a small set of amplitudes suggests that the spin-2 contribution to the spectrum is primarily in the range 1:2?1:6 GeV, where f2(1270), a2(1320) and f02 (1525) are expected.

Linera, Gabriel Rodriguez↗

Magnetocaloric Effect in Lightly‐Doped Fe 5 Si 3 Single Crystals

Abstract Development of promising new materials for above room temperature magnetic cooling applications relies on careful balancing of structure and composition to maximize accessible metastable phases that can drive a strong magnetocaloric effect (MCE). However, the working temperatures of these materials may fall outside of desired application windows. In this work, it is shown that it is possible to control metastable phase stability temperatures of Fe 5 Si 3 through selection of appropriate spin and charge doping. Here, the parent material's desired structure appears only within a narrow temperature range from 1098 to 1303 K. Doping with Mn and P is shown to allow stabilization of the parent's high temperature phase and resulting MCE to room temperature. The structural and magnetic properties, and the magnetocaloric effect of single crystal Fe 4.83 Mn 0.16 Si 2.91 P 0.09 (FMSP) are investigated experimentally and theoretically. A first‐order magneto‐elastic transition is observed at 348 K, where magnetic onset is accompanied by a change in lattice volume without an apparent change in crystal symmetry. Although the trace Mn and P doping are found to decrease the T C , the maximum magnetic entropy change Δ S Max ( T ) and the relative cooling power (RCP) of FMSP are enhanced compared to polycrystalline Fe 5 Si 3 . As a result, an intrinsically broader entropy change over a larger temperature span is generated in the lightly doped single crystal of Fe 5 Si 3 . The magnetic moment of the system is also enhanced. Density functional theory (DFT) calculations are performed to gain microscopic insights into the experimental findings. The results suggest that the hexagonal Fe 5 Si 3 is a new giant room temperature MCE material that is on par with La–Fe–Si and Fe‐Mn‐P‐Si systems.

36 MATERIALS SCIENCE↗

Magnetotransport and electronic structure of the antiferromagnetic semimetal YbAs

A number of rare-earth monopnictides have topologically nontrivial band structures together with magnetism and strong electronic correlations. In order to examine whether the antiferromagnetic (AFM) semimetal YbAs (TN=0.5 K) exhibits such a scenario, we have grown high-quality single crystals using a flux method, and characterized the magnetic properties and electronic structure using specific heat, magnetotransport, and angle-resolved photoemission spectroscopy (ARPES) measurements, together with density functional theory (DFT) calculations. Both ARPES and DFT calculations find no evidence for band inversions in YbAs, indicating a topologically trivial electronic structure. From low-temperature magnetotransport measurements, we map the field-temperature phase diagram, where we find the presence of a field stabilized phase distinct from the AFM phase at low temperatures. Additionally, an extremely large magnetoresistance (XMR) for both YbAs and the nonmagnetic counterpart LuAs is also observed, which can consistently be accounted for by the presence of electron-hole compensation. Moreover, an angle-dependent study of the Shubnikov-de Haas effect oscillations reveals very similar Fermi surfaces between YbAs and LuAs, with light effective masses down to at least 0.5 K, indicating that the Yb-4f electrons are well localized, and do not contribute to the Fermi surface. However, the influence of the localized Yb-4f electrons on the magnetotransport of YbAs can be discerned from the distinct temperature dependence of the XMR compared to that of LuAs, which we attribute to the influence of short-ranged spin correlations that appear well above TN.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗