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At least 685 records · Page 38
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Synthesis and physical properties of the 10.6 K ferromagnet NdIr3

The magnetic, transport, and thermodynamic properties of $PuNi_3$ are reported here. Its $PuN_3$-type crystal structure (space group $R-3m$), with lattice parameters $ a = 5.3262(1) Å$ and $c = 26.2218(3) Å_1$ was confirmed by powder x-ray diffraction. Our measurements indicate that $NdIr_3$ reflects a previously unreported paramagnetic to ferromagnetic phase transition below $T_C = 10.6K$ (determined by using the Arrott plot). The magnetic susceptibility obeys the Curie-Weiss law with an effective magnetic moment of μ eff = 3.63 ( 2 ) μ B / Nd and a paramagnetic Curie temperature θ P = 5.4 ( 6 ) K . The heat-capacity anomaly at T C confirms a bulk nature of the transition, though Δ C p = 11.7 J mo l - 1 K - 1 is lower than expected for $J = 9/2$ and instead close to the $J = 1/2$ system. This indicates that Nd ions are subject to the crystalline electrical field that removes spin degeneracy and leaves the Nd ions in a doublet ground state. Resistivity and heat-capacity measurements reveal an anomaly at around 70 K. The origin of this anomaly is unknown, but the lack of thermal hysteresis suggests that it is a second-order phase transition and may be related to electronic instabilities. The calculated electronic structure is observed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

Stripe Antiferromagnetic Spin Fluctuations in SrCo 2 As 2

Inelastic neutron scattering measurements of paramagnetic SrCo 2 As 2 at T = 5 K reveal antiferromagnetic (AFM) spin fluctuations that are peaked at a wave vector of Q AFM = (1/2, 1/2, 1) and possess a large energy scale. These stripe spin fluctuations are similar to those found in AFe 2 As 2 compounds, where spin-density wave AFM is driven by Fermi surface nesting between electron and hole pockets separated by Q AFM . SrCo 2 As 2 has a more complex Fermi surface and band-structure calculations indicate a potential instability toward either a ferromagnetic or stripe AFM ground state. The results suggest that stripe AFM magnetism is a general feature of both iron and cobalt-based arsenides and the search for spin fluctuation-induced unconventional superconductivity should be expanded to include cobalt-based compounds.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Structural and magnetic phase transitions near optimal superconductivity in BaFe 2 (As 1-x P x ) 2

In this study, we use nuclear magnetic resonance (NMR), high-resolution x-ray and neutron scattering to study structural and magnetic phase transitions in phosphorus-doped BaFe 2 (As 1-x P x ) 2 . Thus, previous transport, NMR, specific heat, and magnetic penetration depth measurements have provided compelling evidence for the presence of a quantum critical point (QCP) near optimal superconductivity at x = 0.3. However, we show that the tetragonal-to-orthorhombic structural (T s ) and paramagnetic to antiferromagnetic (AF, T N ) transitions in BaFe 2 (As 1-x P x ) 2 are always coupled and approach to T N ≈ T s ≥ T c (≈ 29 K) for x = 0.29 before vanishing abruptly for x ≥ 0.3. These results suggest that AF order in BaFe 2 (As 1-x P x ) 2 disappears in a weakly first order fashion near optimal superconductivity, much like the electron-doped iron pnictides with an avoided QCP.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Slater Insulator in Iridate Perovskites with Strong Spin-Orbit Coupling

The perovskite (Pv) SrIrO 3 is an exotic narrow-band metal owing to a confluence of the strengths of the spin-orbit coupling (SOC) and the electron-electron correlations. It has been proposed that topological and magnetic insulating phases can be achieved by tuning the SOC, Hubbard interactions, and/or lattice symmetry. Here, we report that the substitution of nonmagnetic, isovalent Sn 4+ for Ir 4+ in the SrIr 1-x Sn x O 3 perovskites synthesized under high pressure leads to a metal-insulator transition to an antiferromagnetic phase at TN ≥ 225 K. The continuous change of the cell volume as detected by X-ray diffraction and the l-shape transition of the specific heat on cooling through TN demonstrate that the metal-insulator transition is of second-order. Neutron powder diffraction results indicate that the Sn substitution enlarges an octahedral-site distortion that reduces the SOC relative to the spin-spin exchange interaction and results in the type-G AF spin ordering below TN. Measurement of high-temperature magnetic susceptibility shows the evolution of magnetic coupling in the paramagnetic phase typical of weak itinerant-electron magnetism in the Sn-substituted samples. A reduced structural symmetry in the magnetically ordered phase leads to an electron gap opening at the Brillouin zone boundary below TN in the same way as proposed by Slater.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Signatures of Weyl Fermion Annihilation in a Correlated Kagome Magnet

The manipulation of topological states in quantum matter is an essential pursuit of fundamental physics and next-generation quantum technology. Here we report the magnetic manipulation of Weyl fermions in the kagome spin-orbit semimetal Co 3 Sn 2 S 2 , observed by high-resolution photoemission spectroscopy. We demonstrate the exchange collapse of spin-orbit-gapped ferromagnetic Weyl loops into paramagnetic Dirac loops under suppression of the magnetic order. We further observe that topological Fermi arcs disappear in the paramagnetic phase, suggesting the annihilation of exchange-split Weyl points. In conclusion, our findings indicate that magnetic exchange collapse naturally drives Weyl fermion annihilation, opening new opportunities for engineering topology under correlated order parameters.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Layered palladates and their relation to nickelates and cuprates

We explore the layered palladium oxides La 2 PdO 4 , LaPdO 2 , and La 4 Pd 3 O 8 via ab initio calculations. La 2 PdO 4 , being low spin d 8 , is quite different from its high spin nickel analog. Hypothetical LaPdO 2 , despite its d 9 configuration, has a paramagnetic electronic structure very different from cuprates. On the other hand, the hypothetical trilayer compound La 4 Pd 3 O 8 (d 8.67 ) is more promising in that its paramagnetic electronic structure is very similar to that of overdoped cuprates. But even in the d 9 limit (achieved by partial substitution of La with a4+ion), we find that an antiferromagnetic insulating state cannot be stabilized due to the less correlated nature of Pd ions. Furthermore, this material, if it could be synthesized, would provide an ideal platform for testing the validity of magnetic theories for high-temperature superconductivity.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Trimer-based spin liquid candidate B a 4 NbI r 3 O 12

Ba 4 NbIr 3 O 12 , a material with a triangular planar geometry of Ir 3 O 12 trimers, is described. Magnetic susceptibility measurements show it to be paramagnetic with no magnetic ordering down to 1.8 K despite the Curie-Weiss temperature (θ CW ) of -13 K. The material has a very low effective magnetic moment (μeff) of 0.80 μ B /f.u. To look at the lower-temperature behavior, the specific heat (C p ) was measured down to 0.35 K; it shows no indication of magnetic ordering and fitting a power law to C p vs T below 2 K yields the power α = 3/4. Comparison to the trimer compound made with the 4d element Rh in place of the 5d element Ir, Ba 4 NbRh 3 O 12 , which is also paramagnetic (μ eff = 1.48μ B /f.u., θ CW = -23K), is presented. Furthermore, the analysis suggests that Ba 4 NbIr 3 O 12 is a candidate spin liquid material.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Emergent topological quasiparticle kinetics in constricted nanomagnets

The ubiquitous domain wall kinetics under magnetic field or current application describes the dynamic properties in nanostructured magnets. However, when the geometrical size of a nanomagnetic system is constricted to the limiting domain wall length scale, the competing energetics between anisotropy, exchange, and dipolar interactions can cause emergent kinetics due to quasiparticle relaxation, similar to bulk magnets of atomic origin. This paper presents a joint experimental and theoretical study to support this argument: constricted nanomagnets, made of antiferromagnetic and paramagnetic neodymium thin film with honeycomb motif, reveal fast kinetic events at picosecond timescales due to the relaxation of topological quasiparticles that persist to low temperature in the absence of any external stimuli. This discovery is especially important considering the fact that paramagnets or antiferromagnets have no net magnetization. Yet, the kinetics in neodymium nanostructures is quantitatively similar to that found in ferromagnetic counterparts and only varies with the thickness of the specimen. This suggests that a universal, topological quasiparticle-mediated dynamical behavior can be prevalent in nanoscopic magnets, irrespective of the nature of the underlying magnetic material.

Guo, Jiasen↗
DOE OSTI2025

Heat conduction in magnetic insulators via hybridization of acoustic phonons and spin-flip excitations

We present a comprehensive study on the longitudinal magnetothermal transport in a paramagnetic effective spin-1/2 magnetic insulator CsYbSe 2 , by introducing a minimal model requiring only Zeeman splitting and magnetoelastic coupling. We use it to argue that hybridized excitations—formed from acoustic phonons and localized spin-flip-excitations across the Zeeman gap of the crystal electric field ground doublet—are responsible for a nonmonotonic field dependence of longitudinal thermal conductivity. Beyond highlighting a starring role for phonons, our results raise the prospect of universal magnetothermal transport phenomena in paramagnetic insulators that originate from simple features shared across many systems. Published by the American Physical Society 2025

Pocs, Christopher A.↗
DOE OSTI2025

Large-𝑁 SU(4) Schwinger boson theory for coupled-dimer antiferromagnets

Here, we develop a systematic large-𝑁 expansion based on the Schwinger boson representation of SU(4) coherent states of dimers for the paradigmatic spin-1/2 bilayer square lattice Heisenberg antiferromagnet. This system exhibits a quantum phase transition between a quantum paramagnetic state and a Néel order state, driven by the coupling constant 𝑔 = 𝐽′/𝐽, which is defined as the ratio between the interdimer 𝐽′ and intradimer 𝐽 exchange interactions. We demonstrate that this approach accurately describes static and dynamic properties on both sides of the quantum phase transition. The critical coupling constant 𝑔 𝑐 ≈ 0.42 and the dynamic spin structure factor reproduce quantum Monte Carlo results with high precision. Notably, the 1/𝑁 corrections reveal the longitudinal mode of the magnetically ordered phase along with the overdamping caused by its decay into the two-magnon continuum. The present large-𝑁 SU(4) Schwinger boson theory can be extended to more general cases of quantum paramagnets that undergo a quantum phase transition into magnetically ordered states.

Schwinger boson method↗
DOE OSTI2026

Determining the nature of magnetism in altermagnetic candidate RuO 2

The terminology “altermagnetism” has recently been adopted to describe collinear magnetic order with no net magnetization and nonrelativisitic, momentum-dependent spin splitting. The archetypal material used to theoretically explore altermagnetism is RuO 2 , but there has been significant debate as to whether RuO 2 possesses magnetic, let alone altermagnetic, order. To address questions surrounding the nature of magnetism in RuO 2 , we combine symmetry-sensitive torque magnetometry and magnetization measurements in single crystals up to 31 T. The data are inconsistent with collinear magnetic order possessing a Néel vector along the 𝑐 axis. Torque magnetometry further demonstrates an isotropic, field-independent magnetic susceptibility within the 𝑎⁢𝑏 plane, indicative of neither a Néel vector within the 𝑎⁢𝑏 plane nor a field-induced Néel vector reorientation. Magnetic quantum oscillations from both techniques reveal a nearly spherical Fermi surface pocket at the Brillouin zone center, in agreement with paramagnetic electronic structure calculations. Taken together, these data indicate that high-quality RuO 2 single crystals are itinerant paramagnets with no detectable long-range magnetic order and, by extension, no altermagnetism.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Physical properties of 𝑅⁢ Co 2 ⁢Al 8 single crystals (𝑅 = La, Ce, Pr, Nd, and Sm) : An emerging structure-type for anisotropic Kondo-lattice studies

Systematic investigations of rare-earth (𝑅)-based intermetallic materials are a leading strategy to reveal the underlying mechanisms governing a range of physical phenomena, such as the formation of a Kondo lattice and competing electronic and magnetic anisotropies. Here, in this work, the magnetic, thermal, and transport properties of 𝑅⁢Co 2 ⁢Al 8 (𝑅 = La, Ce, Pr, Nd, and Sm) single crystals are presented. LaCo 2 ⁢Al 8 is characterized as a Pauli paramagnet, and transport measurements, with the current along and perpendicular to the orthorhombic 𝑐-axis (𝜌 𝑐 and 𝜌 𝑎⁢𝑏 , respectively), reveal a clear electronic anisotropy, with 𝜌 𝑎⁢𝑏 ⁢≈ (4 –7)⁢𝜌 𝑐 at 300K . We show that CeCo 2 ⁢Al 8 is a Kondo lattice for which the Kondo coherence temperature 𝑇$^*_K$, deduced from broad maximums in 𝜌 𝑐 and 𝜌 𝑎⁢𝑏 at ≈ 68 and 46 K, respectively, is also anisotropic. This finding is related to a possible underlying anisotropy of the Kondo coupling in CeCo 2⁢ Al 8 . The Pr- and Nd-based materials present strong easy-axis anisotropy (𝑐-axis) and antiferromagnetic (AFM) orders below 𝑇 = 4.84 and 8.1K , respectively. Metamagnetic transitions from this AFM to a spin-polarized paramagnetic phase state are investigated by isothermal magnetization measurements. The Sm-based compound is also an easy-axis AFM with a transition at 𝑇 = 21.6K .

Garcia, Fernando A. [Ames Laboratory (AMES), Ames,↗
DOE OSTI2013

Insights into the mechanism of X-ray-induced disulfide-bond cleavage in lysozyme crystals based on EPR, optical absorption and X-ray diffraction studies

Electron paramagnetic resonance (EPR) and online UV–visible absorption microspectrophotometry with X-ray crystallography have been used in a complementary manner to follow X-ray-induced disulfide-bond cleavage, to confirm a multi-track radiation-damage process and to develop a model of that process. Electron paramagnetic resonance (EPR) and online UV–visible absorption microspectrophotometry with X-ray crystallography have been used in a complementary manner to follow X-ray-induced disulfide-bond cleavage. Online UV–visible spectroscopy showed that upon X-irradiation, disulfide radicalization appeared to saturate at an absorbed dose of approximately 0.5–0.8 MGy, in contrast to the saturating dose of ∼0.2 MGy observed using EPR at much lower dose rates. The observations suggest that a multi-track model involving product formation owing to the interaction of two separate tracks is a valid model for radiation damage in protein crystals. The saturation levels are remarkably consistent given the widely different experimental parameters and the range of total absorbed doses studied. The results indicate that even at the lowest doses used for structural investigations disulfide bonds are already radicalized. Multi-track considerations offer the first step in a comprehensive model of radiation damage that could potentially lead to a combined computational and experimental approach to identifying when damage is likely to be present, to quantitate it and to provide the ability to recover the native unperturbed structure.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Simultaneous use of solution NMR and X-ray data in REFMAC5 for joint refinement/detection of structural differences

Paramagnetic NMR data (pseudocontact shifts and self-orientation residual dipolar couplings) and diamagnetic residual dipolar couplings can now be used in the program REFMAC5 from CCP4 as structural restraints together with X-ray crystallographic data. These NMR restraints can reveal differences between solid state and solution conformations of molecules or, in their absence, can be used together with X-ray crystallographic data for structural refinement. The program REFMAC5 from CCP4 was modified to allow the simultaneous use of X-ray crystallographic data and paramagnetic NMR data (pseudocontact shifts and self-orientation residual dipolar couplings) and/or diamagnetic residual dipolar couplings. Incorporation of these long-range NMR restraints in REFMAC5 can reveal differences between solid-state and solution conformations of molecules or, in their absence, can be used together with X-ray crystallographic data for structural refinement. Since NMR and X-ray data are complementary, when a single structure is consistent with both sets of data and still maintains reasonably ‘ideal’ geometries, the reliability of the derived atomic model is expected to increase. The program was tested on five different proteins: the catalytic domain of matrix metalloproteinase 1, GB3, ubiquitin, free calmodulin and calmodulin complexed with a peptide. In some cases the joint refinement produced a single model consistent with both sets of observations, while in other cases it indicated, outside the experimental uncertainty, the presence of different protein conformations in solution and in the solid state.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Neutron and X-ray investigations of the Jahn–Teller switch in partially deuterated ammonium copper Tutton salt, (NH 4 ) 2 [Cu(H 2 O) 6 ](SO 4 ) 2

The structural phase transition accompanied by a Jahn–Teller switch has been studied over a range of H/D ratios in (NH 4 ) 2 [Cu(H 2 O) 6 ](SO 4 ) 2 (ACTS). In particular, single-crystal neutron diffraction investigations of crystals with deuteration in the range 50 to 82% are shown to be consistent with previous electron paramagnetic resonance (EPR) experiments exhibiting a phase boundary at 50% deuteration under ambient pressure. Polycrystalline samples show that the two phases can co-exist. In addition, single-crystal neutron and polycrystalline X-ray diffraction pressure experiments show a shift to lower pressure at 60% deuteration versus previous measurements at 100% deuteration.

deuterium isotope phase transition↗
DOE OSTI2021

Structural, vibrational, thermal, and magnetic properties of mullite-type NdMnTiO 5 ceramic

Mullite-type $R$Mn 2 O 5 ($R$ = Y, rare-earth element) ceramics are of ongoing research attention because of their interesting crystal-chemical and magnetic properties. We report nuclear and magnetic structures of NdMnTiO 5 together with its spectroscopic, thermogravimetric, and magnetic properties. The polycrystalline sample is prepared by solid-state synthesis and characterized from neutron and X-ray powder diffraction data Rietveld refinements. NdMnTiO 5 crystallizes in the orthorhombic space group $Pbam$ with metric parameter $a$ = 755.20(1) pm, $b$ = 869.91(1) pm, $c$ = 582.42(1) pm, and $V$ = 382.62(1) 10 6 pm 3 . The Mn 3+ and Ti 4+ cations are observed to be located in the octahedral and pyramidal sites, respectively. The vibrational features in these polyhedral sites are characterized by Raman and Fourier transform infrared spectroscopes. The higher decomposition temperature of NdMnTiO 5 , compared to other $R$Mn 2 O 5 phases, is explained in terms of the higher bond strength of Ti-O bonds than those of Mn-O bonds. Temperature-dependent DC magnetic susceptibility suggests a paramagnetic to antiferromagnetic phase transition at 43(1) K. Inverse susceptibility in the paramagnetic region above 120 K follows the Curie-Weiss law, resulting in a magnetic moment of 6.33(1) μ B per formula unit. Neutron diffraction data collected at 7.5 K reveal that the magnetic moments of Nd 3+ and Mn 3+ in NdMnTiO 5 are incommensurately ordered with a propagation vector $k$ = (0, 0.238, 0.117).

36 MATERIALS SCIENCE↗
DOE OSTI2014

SU-E-T-558: An Exploratory RF Pulse Sequence Technique Used to Induce Differential Heating in Tissues Containing Iron Oxide Nanoparticles for a Possible Hyperthermic Adjuvant Effect to Radiotherapy

Purpose: In pre-clinical trials of cancer thermotherapy, hyperthermia can be induced by exposing localized super-paramagnetic iron oxide nanoparticles (SPION) to external alternating magnetic fields generated by a solenoid electrical circuit (Zhao et al., Theranostics 2012). Alternatively, an RF pulse technique implemented in a regular MRI system is explored as a possible hyperthermia induction technique . Methods: A new thermal RF pulse sequence was developed using the Philips pulse programming tool for the 3T Ingenia MRI system to provide a sinusoidal magnetic field alternating at the frequency of 1.43 kHz (multiples of sine waves of 0.7 ms period) before each excitation RF pulse for imaging. The duration of each thermal RF pulse routine was approximately 3 min, and the thermal pulse was applied multiple times to a phantom that contains different concentrations (high, medium and low) of SPION samples. After applying the thermal pulse each time, the temperature change was estimated by measuring the phase changes in the T1-weighted inversion-prepared multi-shot turbo field echo (TFE) sequence (TR=5.5 ms, TE=2.7 ms, inversion time=200 ms). Results: The phase values and relative differences among them changed as the number of applied thermal RF pulses increased. After the 5th application of the thermal RF pulse, the relative phase differences increased significantly, suggesting the thermal activation of the SPION. The increase of the phase difference was approximately linear with the SPION concentration. Conclusion: A sinusoidal RF pulse from the MRI system may be utilized to selectively thermally activate tissues containing super-paramagnetic iron oxide nanoparticles.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2019

Paramagnon drag in high thermoelectric figure of merit Li-doped MnTe

Local thermal magnetization fluctuations in Li-doped MnTe are found to increase its thermopower α strongly at temperatures up to 900 K. Below the Néel temperature ( T N ~ 307 K), MnTe is antiferromagnetic, and magnon drag contributes α md to the thermopower, which scales as ~ T 3 . Magnon drag persists into the paramagnetic state up to >3 × T N because of long-lived, short-range antiferromagnet-like fluctuations (paramagnons) shown by neutron spectroscopy to exist in the paramagnetic state. The paramagnon lifetime is longer than the charge carrier–magnon interaction time; its spin-spin spatial correlation length is larger than the free-carrier effective Bohr radius and de Broglie wavelength. Thus, to itinerant carriers, paramagnons look like magnons and give a paramagnon-drag thermopower. This contribution results in an optimally doped material having a thermoelectric figure of merit ZT > 1 at T > ~900 K, the first material with a technologically meaningful thermoelectric energy conversion efficiency from a spin-caloritronic effect.

36 MATERIALS SCIENCE↗