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At least 1,459 records · Page 81
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Three-dimensional checkerboard spin structure on a breathing pyrochlore lattice

The standard approach to realize a spin-liquid state is through magnetically frustrated states, relying on ingredients such as the lattice geometry, dimensionality, and magnetic interaction type of the spins. While Heisenberg spins on a pyrochlore lattice with only antiferromagnetic nearest-neighbor interactions are theoretically proven disordered, spins in real systems generally include longer-range interactions. The spatial correlations at longer distances typically stabilize a long-range order rather than enhancing a spin-liquid state. Both states can, however, be destroyed by short-range static correlations introduced by chemical disorder. Here, using disorder-free specimens with a clear long-range antiferromagnetic order, we refine the spin structure of the Heisenberg spinel ZnFe 2 O 4 through neutron magnetic diffraction. The unique wave vector (1, 0, $\frac{1}{2}$) leads to a spin structure that can be viewed as alternatively stacked ferromagnetic and antiferromagnetic tetrahedra in a three-dimensional checkerboard form. Stable coexistence of these opposing types of clusters is enabled by the bipartite breathing pyrochlore crystal structure, leading to a second-order phase transition at 10 K. The diffraction intensity of ZnFe 2 O 4 is an exact complement to the inelastic scattering intensity of several chromate spinel systems which are regarded as model classical spin liquids. Our results challenge this attribution, and suggest instead of the six-spin ring mode, spin excitations in chromate spinels are closely related to the (1, 0, $\frac{1}{2}$) type of spin order and the four-spin ferromagnetic cluster locally at one tetrahedron.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Effect of Sr doping on the magnetic exchange interactions in manganites of type L a 1 - x S r x M n y A 1 - y O 3 ( A = Ga , Ti ; 0.1 ≤ y ≤ 1 )

Strontium doping transforms manganites of type La 1 - x Sr x Mn O 3 from an insulating antiferromagnet ( x = 0 ) to a metallic ferromagnet ( x > 0.16 ) due to the induced charge carriers (holes). We employed neutron scattering experiments in order to investigate the effect of Sr doping on a tailor-made compound of composition La 0.7 S r 0.3 M n 0.1 Ti 0.3 G a 0.6 O 3 . By the simultaneous doping with S r 2 + and Ti 4 + ions, the compound remains in the insulating state so that the magnetic interactions for large Sr doping can be studied in the absence of charge carriers. At T C = 215 K , there is a first-order reconstructive phase transition from the trigonal R - 3 c structure to the orthorhombic Pnma structure via an intermediate virtual configuration described by the common monoclinic subgroup P2 1 / c . The magnetic excitations associated with Mn 3 + dimers give evidence for two different nearest-neighbor ferromagnetic exchange interactions, in contrast to the undoped compound LaM n y A 1 - y O 3 where both ferromagnetic and antiferromagnetic interactions are present. Furthemore, the doping-induced changes of the exchange coupling originates from different Mn-O-Mn bond angles determined by neutron diffraction. The large fourth-nearest-neighbor interaction found for metallic manganites is absent in the insulating state. Here, we argue that the Ruderman-Kittel-Kasuya-Yosida interaction reasonably accounts for all the exchange couplings derived from the spin-wave dispersion in metallic manganites.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Topological phase transition in LaAs under pressure

Using density functional theory (DFT) calculations with the screened hybrid functional of Heyd, Scuseria, and Ernzerhof (HSE06), we study the effects of hydrostatic pressure on the electronic properties of LaAs. We focus on the band crossing near the X point that can make LaAs a topological semimetal, discussing results of both DFT within the generalized gradient approximation (GGA) and the HSE06 hybrid functional. We find that in DFT-GGA, under the calculated equilibrium lattice parameter, LaAs displays a crossing between the highest As p band and the lowest La d band near the X point due to the overestimated p–d band overlap. Such crossing does not occur when the band overlap is corrected in the HSE06 calculation. However, we find that the p–d crossing can be induced in LaAs under hydrostatic pressure, showing a topological phase transition at ~7GPa. Furthermore, the rocksalt crystal structure of LaAs is predicted to be stable under applied pressure up to 20 GPa, in good agreement with experimental observations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Prolate-Oblate Asymmetric Shape Phase Transition in the Interacting Boson Model with SU(3) Higher-Order Interactions

Prolate-oblate shape phase transition is an interesting topic in nuclear structure, which is useful for understanding the intrinsic interactions between nucleons. Recently, the interacting boson model with SU(3) higher-order interactions was proposed, in which the prolate shape and the oblate shape are not described in a mirror symmetric way. This asymmetric description seems more realistic. The level evolutions, B(E2) values, and other important indicators showing the prolate-oblate asymmetric transitions are investigated in detail, and realistic structure evolutions from 180Hf to 200Hg are compared. A key finding is that the average deformation of the prolate shape is nearly twice the one of the oblate shape. These results, together with the successful description of the B(E2) anomaly in 168,170Os, 172Pt, the γ -soft properties of 196Pt, 82Kr, and the normal states of 110Cd, support the validity of the new model.

Wang, Tao↗
NASA NTRS1986

Adherent Al2O3 scales produced on undoped NiCrAl alloys

Repeated oxidation and polishing of high purity Ni-15Cr-13Al has dramatically changed its cyclic oxidation behavior from nonadherent to adherent. No apparent change in scale phase, morphology or interface structure occurred during this transition, dismissing any mechanism based on pegging, vacancy sink, or growth stress. The principle change that did occur was a reduction in the sulfur content from 10 ppmw to 3 ppmw after 25 cycles at 1120 C. These observations are used to support the model of Al2O3 scale adherence put forth by Smeggil et al. which claims that Al2O3 scale spallation occurs due to sulfur segregation and bond deterioration at the oxide-metal interface.

Smialek, James L.↗
NASA NTRS1991

Microwave distortions from collapsing domain-wall bubbles

It has been suggested that large-scale structure can be seeded by a postrecombination phase transition that produces soft domain walls. It is found that oscillating domain-wall bubbles produce a distinctive signature on the microwave sky; hot and cold spots with amplitude characterized by G(sigma)/H0 (sigma is the surface tension of the wall). These fluctuations are non-Gaussian and offer a powerful probe of such models.

Turner, Michael S.↗
DOE OSTI2023

Ab initio structural dynamics of pure and nitrogen-containing amorphous carbon

Abstract Amorphous carbon (a-C) has attracted considerable interest due to its desirable properties, which are strongly dependent on its structure, density and impurities. Using ab initio molecular dynamics simulations we show that the sp 2 /sp 3 content and underlying structural order of a-C produced via liquid quenching evolve at high temperatures and pressures on sub-nanosecond timescales. Graphite-like densities ( $$\lesssim$$ ≲ 2.7 g/cc) favor the formation of layered arrangements characterized by sp 2 disordered bonding resembling recently synthesized monolayer amorphous carbon (MAC), while at diamond-like densities ( $$\gtrsim$$ ≳ 3.3 g/cc) the resulting structures are dominated by disordered tetrahedral sp 3 hybridization typical of diamond-like amorphous carbon (DLC). At intermediate densities the system is a highly compressible mixture of coexisting sp 2 and sp 3 regions that continue to segregate over 10’s of picoseconds. The addition of nitrogen (20.3%) (a-CN) generates major system features similar with those of a-C, but has the unexpected effect of reinforcing the thermodynamically disfavored carbon structural motifs at low and high densities, while inhibiting phase separation in the intermediate region. At the same time, no nitrogen elimination from the carbon framework is observed above $$\simeq$$ ≃ 2.8 g/cc, suggesting that nitrogen impurities are likely to remain embedded in the carbon structures during fast temperature quenches at high pressures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Pressure Induced Topological Quantum Phase Transition in Weyl Semimetal T d -MoTe 2

In this paper, we report the temperature and pressure (p max ≃1.5 GPa) evolution of the crystal structure of the Weyl semimetal T d -MoTe 2 by combination of neutron diffraction and the X-ray total scattering experiments. We find that the fundamental non-centrosymmetric structure T d is fully suppressed and transforms into a centrosymmertic 1T' structure at a critical pressure of p cr ~ 1.2–1.4 GPa. This is strong evidence for a pressure induced quantum phase transition (QPT) between topological to a trivial electronic state. Although the topological QPT has strong effect on magnetoresistance, it is interesting that the superconducting (SC) critical temperature T c , the superfluid density, and the SC gap all change smoothly and continuously across p cr and no sudden effects are seen concomitantly with the suppression of the T d structure. This implies that the T c , and thus the SC pairing strength, is unaffected by the topological QPT. However, the QPT requires the change in the SC gap symmetry from non-trivial s +- to a trivial s ++ state, which we discuss in this work. Our systematic characterizations of the structure and SC properties associated with the topological QPT provide deep insight into the pressure induced phase diagram in this topological quantum material.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Quantum tricritical point in the temperature-pressure-magnetic field phase diagram of CeTiGe 3

We report the temperature-pressure-magnetic eld phase diagram of the ferromagnetic Kondolattice CeTiGe 3 determined by means of electrical resistivity measurements. Measurements up to ~5.8GPa reveal a rich phase diagram with multiple phase transitions. At ambient pressure, CeTiGe 3 orders ferromagnetically at T C =14 K. Application of pressure suppresses T C , but a pressure induced ferromagnetic quantum criticality is avoided by the appearance of two new successive transitions for p>4.1GPa that are probably antiferromagnetic in nature. These two transitions are suppressed under pressure, with the lower temperature phase being fully suppressed above 5.3GPa. The critical pressures for the presumed quantum phase transitions are p1≅4.1GPa and p2≅5.3GPa. Above 4.1GPa, application of magnetic eld shows a tricritical point evolving into a wing structure phase with a quantum tricritical point at 2.8T at 5.4GPa, where the rst order antiferromagneticferromagnetic transition changes into the second order antiferromagnetic-ferromagnetic transition.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Unconventional solitonic high-temperature superfluorescence from perovskites

Fast thermal dephasing limits macroscopic quantum phenomena to cryogenic conditions and hinders their use at ambient temperatures. For electronic excitations in condensed media, dephasing is mediated by thermal lattice motion. Therefore, taming the lattice influence is essential for creating collective electronic quantum states at high temperatures. Although there are occasional reports of high-T c quantum effects across different platforms, it is unclear which lattice characteristics and electron–lattice interactions lead to macroscopically coherent electronic states in solids. Here we studied intensity fluctuations in the macroscopic polarization during the emergence of superfluorescence in a lead halide perovskite and showed that spontaneously synchronized polaronic lattice oscillations accompany collective electronic dipole emission. We further developed an effective field model and theoretically confirmed that exciton–lattice interactions lead to a new electronically and structurally entangled coherent extended solitonic state beyond a critical polaron density. The analysis shows a phase transition with two processes happening in tandem: incoherent disordered polaronic lattice deformations establish an order, while macroscopic quantum coherence among excitons simultaneously emerges. Recombination of excitons in this state culminates in superfluorescence at high temperatures. Our study establishes fundamental connections between the transient superfluorescence process observed after the impulsive excitation of perovskites and general equilibrium phase transitions achieved by thermal cooling. By identifying various electron–lattice interactions in the perovskite structure and their respective role in creating collectively coherent electronic effects in solids, our work provides unprecedented insight into the design and development of new materials that exhibit high-temperature macroscopic quantum phenomena.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Volume collapse phase transitions in cerium-praseodymium alloys under high pressure

Cerium-12at%Praseodymium(Ce 0.88 Pr 0.12 ) and Ce-50at%Praseodymium(Ce 0.50 Pr 0.50 ) alloy samples that contain a random solid-solution of Ce (4f1 (J=5/2)) and Pr (4f2 (J=4)) localized f-states have been studied by angle dispersive x-ray diffraction in a diamond anvil cell to a pressure of 65 GPa and 150 GPa respectively using a synchrotron source. Ce 0.88 Pr 0.12 alloy crystallizes in a face-centered cubic (γ-phase) structure at ambient conditions, while Ce 0.50 Pr 0.50 alloy crystallizes in the double hexagonal close packed (dhcp) structure at ambient conditions. Two distinct volume collapse transitions are observed in Ce 0.88 Pr 0.12 alloy at 1.5 GPa and 18 GPa with volume change of 8.5% and 3% respectively. In contrast, Ce 0.50 Pr 0.50 alloy shows only a single volume collapse of 5.6% at 20 GPa on phase transformation to α-Uranium structure under high pressure. Electrical transport measurements under high pressure show anomalies in electrical resistance at phase transitions for both compositions of this alloy.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Surface phases of the transition-metal dichalcogenide IrTe 2

Transition-metal dichalcogenide IrTe 2 has attracted attention because of its striped lattice, charge ordering, and superconductivity. We have investigated the surface structure of IrTe 2 , using low-energy electron diffraction and scanning tunneling microscopy. A complex striped lattice modulation as a function of temperature is observed, which shows hysteresis between cooling and warming. While the bulk 5 × 1 and 8 × 1 phases appear at high temperatures, the surface ground state has the 6 × 1 phase, not seen in the bulk, and the surface transition temperatures are distinct from the bulk. Here, the broken symmetry at the surface creates a quite different phase diagram, with the coexistence of several periodicities resembling devil's staircase behavior.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Possible quantum phase transition in partially Cu-doped ZrNi 2-x Cu x Ga Heusler alloys

We have studied the magneto-transport properties of a series of ZrNi 2- x Cu x Ga compounds. For all Cu concentration ( x ≤ 0.5) the samples exhibited the L2 1 cubic structure at room temperature and demonstrated superconductivity below 2 K. A superconducting phase transition temperature of as low as ∼1 K and a critical magnetic field of 1.78 T was observed in the system. A linear extrapolation of T C to T = 0 highly indicated that a stoichiometry-dependent superconducting quantum phase transition may occur in ZrNi 2-x Cu x Ga at x c = 0.90.

Khan, Mahmud↗
DOE OSTI2016

Heat capacity and magnetic properties of fluoride CsFe{sup 2+}Fe{sup 3+}F{sub 6} with defect pyrochlore structure

Heat capacity, Mössbauer and Raman spectra as well as magnetic properties of fluoride CsFe{sub 2}F{sub 6} with defect pyrochlore structure were studied. In addition to recently found above room temperature three successive structural transformations Pnma-Imma-I4{sub 1}amd-Fd-3m, phase transition of antiferromagnetic nature with the 13.7 K Neel temperature and a broad heat capacity anomaly with a maximum at about 30 K were observed. The room temperature symmetry Pnma is unchanged at least down to 7 K. Simple model of indirect bond used to estimate the exchange interactions and to propose a magnetic structure model. - Graphical abstract: The ordered arrangement of Fe{sup 2+} and Fe{sup 3+} ions in high-spin states as well as antiferromagnetic phase transition followed by significant magnetic frustrations were found in pyrocholore-related CsFe{sup 2+}Fe{sup 3+}F{sub 6}. A magnetic structure was proposed using a simple model of indirect bonds. - Highlights: • The Pnma structure in pyrocholore CsFe{sub 2}F{sub 6} is stable down to helium temperature. • Mössbauer spectra confirmed the ordering of Fe{sup 2+} and Fe{sup 3+} ions. • Antiferromagnetic transformation and significant magnetic frustrations are found. • Experimental magnetic entropy agrees with entropy for Fe ions in high-spin state. • Superexchange interactions were calculated and a magnetic structure was proposed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Samarium: from a distorted-fcc phase to melting under dynamic compression using in-situ x-ray diffraction

Abstract Lattice and electronic structure interactions for f -electrons are fundamental challenges for lanthanide equation of state development. Difficulties in first-principles calculations, such as density functional theory (DFT), emphasize the need for well-characterized experimental data. Here, we measure in-situ x-ray diffraction of shocked samarium (Sm) and temperature along the Hugoniot for the first time, providing direct evidence for phase transitions. We report direct evidence of a distorted fcc (dfcc) phase at 23 GPa. Shocked samarium melts from the dfcc phase starting at 33 GPa (1333 K), with complete melt at 40 GPa (1468 K). Previous work indicated shock melt at 27 GPa (1200 K), underscoring the significance of x-ray measurements for detecting phase transitions. Interestingly, our observed melting is in sharp contrast with the melting reported by a diamond anvil cell study. These experimental data can tightly constrain first principles calculations and serve as key touchstones for equation of state modeling.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Complex magnetism and strong electronic correlations in Ce 2 PdGe 3

Single-crystal x-ray diffraction, magnetic susceptibility, magnetization, heat capacity, and electrical resistivity measurements are reported for the new tetragonal compound Ce 2 PdGe 3 , which forms in the space group P4 2 /mmc (No. 131)—a relative of the α₋ThSi 2 -type structure. Measurements reveal a two-part antiferromagnetic phase transition at T N,1 =10.7 K and T N,2 =9.6 K and subsequent ferromagnetlike ordering near TC≈2.25 K. The ordered ground state emerges from a lattice of Ce ions that are hybridized with the conduction electrons, as revealed by the enhanced electronic coefficient of the specific heat γ≈50 mJ/mol-Ce-K 2 (extrapolated to T=0 for T < T C ). Lastly, electronic structure calculations reveal a Fermi surface that includes sheets with distinct nesting vectors. We find chemical/structural disorder also plays an important role, as evidenced by results from single-crystal x-ray diffraction, the width of the peaks in the heat capacity at T N and T C , and the small residual resistivity ratio RRR=ρ300K/ρ0=1.8.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Noncollinear spin structure with weak ferromagnetism in NbMnP

NbMnP is a metallic material, which consists of the zigzag chains of Mn moments along the b axis. The magnetic susceptibility as well as the resistivity shows an anomaly at 233 K, which indicates an antiferromagnetic phase transition. Our neutron powder diffraction experiment reveals that the magnetic structure is a Q=0 structure and noncollinear with an easy plane anisotropy perpendicular to the b axis, and the a- and c-axis magnetic components align antiferromagnetically and ferromagnetically along the zigzag chain direction, respectively. The ordered moment is 1.2μ B , which is reduced probably due to the itineracy of the Mn moments. A localized picture model suggests that the Q=0 magnetic structure is formed by the frustration among several exchange couplings. A weak ferromagnetic component is also present in the antiferromagnetic phase, which is considered to be caused by a Dzyaloshinskii-Moriya interaction.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗