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At least 919 records · Page 51
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Origin of liquid fragility

Liquid fragility characterizes how steeply the viscosity of a glass-forming liquid decreases with increasing temperature above the glass transition. It is one of the most fundamental properties of a liquid, with high importance for science and application. Yet, its origin is unclear. Here we show that it is directly related to the structural coherence of the medium-range order (MRO) in liquid defined by the decay of the pair-distribution function with distance. The MRO can also be evaluated from the first peak of the structure function determined by x-ray or neutron diffraction, and it is a measure of the cooperativity of atomic motion in a diffusive event in supercooled liquids. These findings shed light on the mechanism of atomic transport in supercooled liquids.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

From Ising Resonant Fluctuations to Static Uniaxial Order in Antiferromagnetic and Weakly Superconducting CeCo ( In 1 - x Hg x ) 5 ( x = 0.01 )

CeCo (In 0.990 Hg 0.010 ) 5 is a charge doped variant of the d-wave CoCoIn 5 superconductor with coexistent antiferromagnetic and superconducting transitions occurring at T N = 3.4 and T c = 1.4 K, respectively. We use neutron diffraction and spectroscopy to show that the magnetic resonant fluctuations present in the parent superconducting phase are replaced by collinear c -axis magnetic order with three-dimensional Ising critical fluctuations. No low-energy transverse spin fluctuations are observable in this doping-induced antiferromagnetic phase and the dynamic resonant spectral weight predominately shifts to the elastic channel. Static (τ > 0.2 ns) collinear Ising order is proximate to superconductivity in CeCoIn 5 and is stabilized through hole doping with Hg.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Frustrated Structural Instability in Superconducting Quasi-One-Dimensional K 2 Cr 3 As 3

We present density functional theory and neutron total scattering studies on quasi-one-dimensional superconducting K 2 Cr 3 As 3 revealing a frustrated structural instability. Our first principles calculations find a significant phonon instability, which, under energy minimization, corresponds to a frustrated orthorhombic distortion. In neutron diffraction studies we find large atomic displacement parameters with anomalous temperature dependencies, which result from highly localized orthorhombic distortions of the CrAs sublattice and coupled K displacements. Furthermore, these results suggest a more complex phase diagram than previously assumed for K 2 Cr 3 As 3 with subtle interplays of structure, electron-phonon, and magnetic interactions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Magnetic-Competition-Induced Colossal Magnetoresistance in $n$-Type $\mathrm{HgCr_2Se_4}$ Under High Pressure

The $n$-type HgCr 2 $\mathrm{Se_4}$ exhibits a sharp semiconductor-to-metal transition (SMT) in resistivity accompanying the ferromagnetic order at ${T_C}$ = 106 K . Here, we investigate the effects of pressure and magnetic field on the concomitant SMT and ferromagnetic order by measuring resistivity, dc and ac magnetic susceptibility, as well as single-crystal neutron diffraction under various pressures up to 8 GPa and magnetic fields up to 8 T. Our results demonstrate that the ferromagnetic metallic ground state of $n$-type HgCr 2 $\mathrm{Se_4}$ is destabilized and gradually replaced by an antiferromagnetic, most likely a spiral magnetic, and insulating ground state upon the application of high pressure. On the other hand, the application of external magnetic fields can restore the ferromagnetic metallic state again at high pressures, resulting in a colossal magnetoresistance (CMR) as high as $\mathrm{~ 3 × 10^{11}}$% under 5 T and 2 K at 4 GPa. The present study demonstrates that $n$-type HgCr 2 $\mathrm{Se_4}$ is located at a peculiar critical point where the balance of competition between ferromagnetic and antiferromagnetic interactions can be easily tipped by external stimuli, providing a new platform for achieving CMR in a single-valent system.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Interplay of the Spin Density Wave and a Possible Fulde-Ferrell-Larkin-Ovchinnikov State in CeCoIn 5 in Rotating Magnetic Field

The d-wave superconductor CeCoIn 5 has been proposed as a strong candidate for supporting the Fulde-Ferrell-Larkin-Ovchinnikov (FFLO) state near the low-temperature boundary of its upper critical field. Neutron diffraction, however, finds spin-density-wave (SDW) order in this part of the phase diagram for field in the a-b plane, and evidence for the SDW disappears as the applied field is rotated toward the tetragonal c axis. It is important to understand the interplay between the SDW and a possible FFLO state in CeCoIn 5 , as the mere existence of an SDW does not necessarily exclude an FFLO state. In this work, based on a model constructed on the basis of available experiments, we show that an FFLO state competes with an SDW phase. The SDW state in CeCoIn 5 is stabilized when the field is directed close to the a-b plane. When the field is rotated toward the c axis, the FFLO state emerges, and the SDW phase disappears. In the FFLO state, the nodal planes with extra quasiparticles (where the superconducting order parameter is zero) are perpendicular to the field, and in the SDW phase, the quasiparticle density of states is reduced. We test this model prediction by measuring heat transported by normal quasiparticles in the superconducting state. As a function of field, we observe a reduction of thermal conductivity for field close to the a-b plane and an enhancement of thermal conductivity when field is close to the c axis, consistent with theoretical expectations. Our modeling and experiments, therefore, indicate the existence of the FFLO state when field is parallel to the c axis.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Charge Density Wave in Kagome Lattice Intermetallic ScV 6 Sn 6

Materials hosting kagome lattices have drawn interest for the diverse magnetic and electronic states generated by geometric frustration. In the AV 3 Sb 5 compounds (A=K, Rb, Cs), stacked vanadium kagome layers give rise to unusual charge density waves (CDW) and superconductivity. In this work, we report single-crystal growth and characterization of ScV 6 Sn 6 , a hexagonal HfFe 6 Ge 6 -type compound that shares this structural motif. We identify a first-order phase transition at 92 K. Single crystal x-ray and neutron diffraction reveal a charge density wave modulation of the atomic lattice below this temperature. This is a distinctly different structural mode than that observed in the AV 3 Sb 5 compounds, but both modes have been anticipated in kagome metals. The diverse HfFe 6 Ge 6 family offers more opportunities to tune ScV 6 Sn 6 and explore density wave order in kagome lattice materials.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Evidence of Dirac Quantum Spin Liquid in YbZn 2⁢ GaO 5

The emergence of a quantum spin liquid (QSL), a state of matter that can result when electron spins are highly correlated but do not become ordered, has been the subject of a considerable body of research in condensed matter physics [1,2]. Spin liquid states have been proposed as hosts for high-temperature superconductivity [3] and can host topological properties with potential applications in quantum information science [4]. The excitations of most quantum spin liquids are not conventional spin waves but rather quasiparticles known as spinons, whose existence is well established experimentally only in one-dimensional systems; the unambiguous experimental realization of QSL behavior in higher dimensions remains challenging. Here, in this work, we investigate the novel compound $YbZn_{2}GaO_{5}$, which hosts an ideal triangular lattice of effective spin-1/2 moments with no detectable inherent chemical disorder. Thermodynamic and inelastic neutron scattering measurements performed on high-quality single crystal samples of $YbZn_{2}GaO_{5}$ exclude the possibility of long-range magnetic ordering down to 0.06 K, demonstrate a quadratic power law for the specific heat and reveal a continuum of magnetic excitations in parts of the Brillouin zone. Both low-temperature thermodynamics and inelastic neutron scattering spectra suggest that $YbZn_{2}GaO_{5}$ is a U(1) Dirac QSL with spinon excitations concentrated at certain points in the Brillouin zone. We advanced these results by performing additional specific heat measurements under finite fields, further confirming the theoretical expectations for a Dirac QSL on the triangular lattice of $YbZn_{2}GaO_{5}$.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Impact of Sn substitution on the structure and magnetism of Sr 2 IrO 4

Here, the magnetic behavior of Sn-substituted Sr 2 IrO 4 has been examined through magnetization measurements and single-crystal neutron diffraction on Sr 2 Ir 1-x Sn x O 4 for 0.05≲x≲0.35. For all x examined, the magnetic ground state is similar to that induced in Sr 2 IrO 4 by application of a magnetic field. This magnetic state is characterized by a small net moment due to the alignment of canted moments within an otherwise antiferromagnetic structure. The weak ferromagnetic behavior is observed in the magnetization data for both unique crystallographic orientations. Diffraction data reveal an anisotropic response in the lattice parameters, with an overall lattice expansion, as well as a small reduction in the rotation of the IrO 6 octahedra. Lastly, the magnetic ordering temperature is continually suppressed with increasing x, and long-range magnetic order persists to the highest Sn concentrations synthesized.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Crystal growth and magnetic structure of MnBi 2 Te 4

Millimeter-sized MnBi 2 Te 4 single crystals are grown out of a Bi-Te flux and characterized using magnetic, transport, scanning tunneling microscopy, and spectroscopy measurements. The magnetic structure of MnBi 2 Te 4 below T N is determined by powder and single-crystal neutron diffraction measurements. Below T N = 24 K, Mn 2+ moments order ferromagnetically in the ab plane but antiferromagnetically along the crystallographic c axis. The ordered moment is 4.04(13)μ B /Mn at 10 K and aligned along the crystallographic c axis in an A-type antiferromagnetic order. Below T N , the electrical resistivity drops upon cooling or when going across the metamagnetic transition in increasing magnetic fields. A critical scattering effect is observed in the vicinity of T N in the temperature dependence of thermal conductivity, indicating strong spin-lattice coupling in this compound. Yet, no anomaly is observed in the temperature dependence of thermopower around T N . Fine tuning of the magnetism and/or electronic band structure is needed for the proposed topological properties of this compound. The growth protocol reported here might be applied to grow high-quality crystals where the electronic band structure and magnetism can be finely tuned by chemical substitutions.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Tunable multiferroic order parameters in S r 1 - x B a x M n 1 - y T i y O 3

Responding to the rapidly increasing demand for efficient energy usage and increased speed and functionality of electronic and spintronic devices, multiferroic oxides have recently emerged as key materials capable of tackling this multifaceted challenge. In this paper, we describe the development of single-site manganese-based multiferroic perovskite materials with modest amounts of nonmagnetic Ti substituted at the magnetic Mn site in Sr 1-x Ba x Mn 1-y Ti y O 3 (SBMTO). Significantly enhanced properties were achieved with ferroelectric-type structural transition temperatures boosted to ~430 K. Ferroelectric distortions with large spontaneous polarization values of ~30 mu C cm 2 , derived from a point charge model, are similar in magnitude to those of the prototypical nonmagnetic BaTiO 3 . Temperature dependence of the system's properties was investigated by synchrotron x-ray powder diffraction and neutron powder diffraction at ambient and high pressures. Various relationships were determined between the structural and magnetic properties, Ba and Ti contents, and T N and T C . Most importantly, our results demonstrate the large coupling between the magnetic and ferroelectric order parameters and the wide tunability of this coupling by slight variations of the material's stoichiometry.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Observation of a C -type short-range antiferromagnetic order in layer spacing expanded FeS

Here, we report neutron diffraction studies of FeS single crystals obtained from Rb x Fe 2-y S 2 single crystals via a hydrothermal method. While no $\sqrt{5}$×$\sqrt{5}$ iron vacancy order or block antiferromagnetic order typical of Rb x Fe 2-y S 2 is found in our samples, we observe C-type short-range antiferromagnetic order with moments pointed along the c axis hosted by a different phase of FeS with an expanded interlayer spacing. The Néel temperature for this magnetic order is determined to be 170 ± 4 K. Our finding of a variant FeS structure hosting this C-type antiferromagnetic order demonstrates that the known FeS phase synthesized in this method is in the vicinity of a magnetically ordered ground state, providing insights into understanding a variety of phenomena observed in FeS and the related FeSe 1-x S x iron chalcogenide system.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Interlayer magnetism in Fe 3-x GeTe 2

Fe 3 - x GeTe 2 is a layered van der Waals magnetic material with a relatively high ordering temperature and large anisotropy. While most studies have concluded the interlayer ordering to be ferromagnetic, there have also been reports of interlayer antiferromagnetism in Fe 3 - x GeTe 2 . In this work, we investigate the interlayer magnetic ordering by neutron diffraction experiments, scanning tunneling microscopy (STM) and spin-polarized STM measurements, density functional theory plus U calculations, and STM simulations. We conclude that the layers of Fe 3 - x GeTe 2 are coupled ferromagnetically and that in order to capture the magnetic and electronic properties of Fe 3 - x GeTe 2 within density functional theory, Hubbard U corrections need to be taken into account.

2-dimensional systems↗
DOE OSTI2020

Structural, electronic, and magnetic properties of nearly ideal J eff = 1/2 iridium halides

Heavy transition metal magnets with J e f f = 1 2 electronic ground states have attracted recent interest due to their penchant for hosting new classes of quantum spin liquids and superconductors. Unfortunately, model systems with ideal J e f f = 1 2 states are scarce due to the importance of noncubic local distortions in most candidate materials. In this work, we identify a family of iridium halide systems [i.e., K 2 Ir Cl 6 , K 2 Ir Br 6 , ( NH 4 ) 2 Ir Cl 6 , and Na 2 Ir Cl 6 · 6 ( H 2 O ) ] with Ir 4 + electronic ground states exhibiting extremely small deviations from the ideal J e f f = 1 2 limit. We also find ordered magnetic ground states for the three anhydrous systems, with single-crystal neutron diffraction on K 2 Ir Br 6 revealing type-I antiferromagnetism. This spin configuration is consistent with expectations for significant Kitaev exchange in a face-centered-cubic magnet. This work establishes that incorporating isolated Ir X 6 octahedra in materials, where X is a halogen ion with a low electronegativity, is an effective design principle for realizing unprecedented proximity to the pure J e f f = 1 2 state. However, at the same time, we highlight undeniable deviations from this ideal state, even in clean materials with ideal Ir X 6 octahedra as inferred from the global cubic crystal structures.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Tuning the flat bands of the kagome metal CoSn with Fe, In, or Ni doping

We report CoSn is a Pauli paramagnet with relatively flat d bands centered about 100 meV below the Fermi energy, E F . Single crystals of CoSn lightly doped with Fe, In, or Ni are investigated using x-ray and neutron scattering, magnetic susceptibility and magnetization, AC susceptibility, specific heat, and resistivity measurements. Within the rigid-band approximation, hole doping with a few percent of Fe or In should move the flat bands closer to E F , whereas electron doping with Ni should move the flat bands further away from E F . We provide evidence that this indeed occurs. Fe and In doping drive CoSn toward magnetism, while Ni doping suppresses CoSn's already weak magnetic response. The resulting ground state is different for Fe versus In doping. For Fe-doped crystals, Co 1-x Fe x Sn, with 0.02< x <0.27, the magnetic and specific-heat data are consistent with the formation of a spin glass, with a glass temperature, T g , ranging from 1 K for x = 0.02 to 10 K for x = 0.27. Powder and single-crystal neutron diffraction found no evidence of long-range magnetic order below T g for samples with x ≈ 0.17. For In-doped crystals, CoSn 1-y In y , both the magnetic susceptibility and the Sommerfeld coefficient, γ, increase substantially relative to pure CoSn, but with no clear indication of a magnetic transition for 0.05< y <0.2. CoSn crystals doped with Ni (Co 0.93 Ni 0.07 Sn) have a significantly smaller magnetic susceptibility and γ than pure CoSn, consistent with flat bands further from E F .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Incommensurate magnetic orders and topological Hall effect in the square-net centrosymmetric EuGa 2 Al 2 system

Neutron diffraction on the centrosymmetric square-net magnet EuGa 2 Al 2 reveals multiple incommensurate magnetic states (AFM1, 2, 3) in zero field. In applied field, a new magnetic phase (A) is identified from magnetization and transport measurements, bounded by two of the μ 0 H=0 incommensurate magnetic phases (AFM1, helical, and AFM3, cycloidal) with different moment orientations. Moreover, magnetotransport measurements indicate the presence of a topological Hall effect, with maximum values centered in the A phase. Together, these results render EuGa 2 Al 2 a material with noncoplanar or topological spin texture in applied field. X-ray diffraction reveals an out-of-plane (OOP) charge density wave (CDW) below T CDW ~50 K while the magnetic propagation vector lies in plane below T N =19.5 K. Together these data point to a new route to realizing in-plane noncollinear spin textures through an OOP CDW. In turn, these noncollinear spin textures may be unstable against the formation of topological spin textures in an applied field.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Structural changes induced by electric currents in a single crystal of Pr 2 CuO 4

We demonstrate an approach to the structural and electronic property modification of perovskites, focusing on Pr 2 CuO 4 , an undoped parent compound of a class of electron-doped copper-oxide superconductors. Currents were passed parallel or perpendicular to the copper oxygen layers with the voltage ramped up until a rapid drop in the resistivity was achieved, a process referred to as “flash.” The current was then further increased tenfold in current-control mode. This state was quenched by immersion into liquid nitrogen. Flash can drive many compounds into different atomic structures with new properties, whereas the quench freezes them into a long-lived state. Single-crystal neutron diffraction of as-grown and modified Pr 2 CuO 4 revealed a √10 ×√10 superlattice due to oxygen-vacancy order. The diffraction peak intensities of the superlattice of the modified sample were significantly enhanced relative to the pristine sample. Raman-active phonons in the modified sample were considerably sharper. Measurements of electrical resistivity, magnetization, and two-magnon Raman scattering indicate that the modification affected only the Pr-O layers, but not the Cu-O planes. These results point to enhanced oxygen-vacancy order in the modified samples well beyond what can be achieved without passing electrical current. Our work opens a new avenue toward electric field/quench control of structure and properties of layered perovskite oxides.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Vacancy-tuned magnetism in LaMn x Sb 2

The layered AMP 2 (A = alkali-earth or rare-earth atom, M = transition metal, P = Sb, Bi) compounds are widely studied for their rich magnetism and electronic structure topology. We provide a detailed characterization of the magnetic and transport properties of LaMn x Sb 2 , an understudied member of the AMP 2 family. LaMn x Sb 2 forms with intrinsic Mn vacancies, and we demonstrate that by varying the starting ratio of La, Mn, and Sb, we can synthetically control the Mn occupancy and produce single crystals with x = 0.74 – 0.97. Magnetization and transport measurements indicate LaMn x Sb 2 has a rich temperature-composition (T–x) magnetic phase diagram with physical properties strongly influenced by the Mn occupancy. LaMn x Sb 2 orders antiferromagnetically at T 1 = 130–180 K, where T 1 increases with x. Below T 1 , the T–x phase diagram is complicated. At high x, there is a second transition T 2 that decreases in temperature as x is lowered, vanishing below x ≤ 0.85. A third, first-order, transition T 3 is detected at x ≈ 0.92, and the transition temperature increases as x is lowered, crossing above T 2 near x ≈ 0.9. On moving below x < 0.79, here we find the crystal structure changes from the P 4/nmm arrangement to an I$\bar{4}$2m structure with partially ordered Mn vacancies. The change in crystal structure results in the sudden appearance of two new low-temperature phases and a crossover between regimes of negative and positive magnetoresistance when x ≤ 0.78. Finally, we provide powder neutron diffraction for x = 0.93, and find that the high-x compositions first adopt a G-type antiferromagnetic structure with the Mn moments aligned within the ab plane, which is followed upon further cooling by a second transition to a different, noncollinear structure where the moments are rotated within the basal plane. Our results demonstrate that LaMn x Sb 2 is a highly tunable material with six unique magnetically ordered phases, depending on T and x.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Structure transition and zigzag magnetic order in Ir/Rh-substituted honeycomb lattice α - RuCl 3

Here, we report magnetization and neutron diffraction studies on crystal and magnetic structures of Ir- and Rh-substituted honeycomb lattice α-RuCl 3 . The iridium or rhodium atoms are distributed at the Ru site with little structural modification. Both systems undergo a room-temperature monoclinic C2/m to low-temperature trigonal $R\bar{3}$ phase transformation with a large recoverable hysteresis. At low temperature, a zigzag spin order is observed with the same characteristic wave vector (0,0.5,1) as in the parent α-RuCl 3 . Detailed magnetic structure refinement reveals an ordered moment of 0.32(5)µB/Ru and an upper boundary of canting angle of 15(4)º away from the basal plane at 5 K for the 10% Ir-substituted α-RuCl 3 , which is different from the 0.45–0.73 µB/Ru and 32°–48° canting angle reported in the parent compound α-RuCl 3 . The observation of unchanged RuCl 6 local octahedral environment, reduced ordered magnetic moment size and canting angle compared to previously reported highlights the potential to study quantum spin-liquid behavior through nonmagnetic ion doping.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗