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At least 1,351 records · Page 75
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Magnetic transition and defect characteristics of multiferroic CuFe1-xGaxO2 studied by positron annihilation spectra

Highlights: • A systematic investigation of the effect of Ga doping on the structural and magnetic properties of CuFeO{sub 2}. • Crystal defects are determined by positron annihilation spectroscopy. • There is a good correlation between antiferromagnetic stability and lattice distortion. • Crystal defects and interlayer ions in polycrystalline samples influence the magnetic properties. - Abstract: The structure, crystal defects and magnetic properties of multiferroic CuFe{sub 1-x}Ga{sub x}O{sub 2} (CFGO; x = 0–0.07) ceramics are studied systemically. Substitution of Ga{sup 3+} for Fe{sup 3+} shrinks the CFO lattice, decreases the particle size, and causes small liquid phase formation. Positron annihilation spectroscopy demonstrates that all samples contain a considerable number of vacancy defects. The overall defect environment is virtually unaffected by Ga{sup 3+} doping, but the open-volume of the defects is redistributed. Magnetic susceptibility measurements show that Ga doping enhances the strength of the antiferromagnetic interaction between high-spin Fe{sup 3+} ions as a result of reduced magnetic correlation length, but decrease the stability of the antiferromagnetic phase. The antiferromagnetic transition temperature, T{sub N2}, decreases from 11 K for x = 0 to 8 K for x = 0.07, and this destabilization of the antiferromagnetic phase is closely related to the crystal structure and defects, which are discussed in detail in this work.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Importance of doping and frustration in itinerant Fe-doped Cr 2 Al

We performed an experimental and theoretical study comparing the effects of Fe-doping of Cr 2 Al, an antiferromagnet with a N el temperature of 670 K, with known results on Fe-doping of antiferromagnetic bcc Cr. (Cr 1-x Fe x ) 2 Al materials are found to exhibit a rapid suppression of antiferromagnetic order with the presence of Fe, decreasing T N to 170 K for x=0.10. Antiferromagnetic behavior disappears entirely at x≈0.125 after which point increasing paramagnetic behavior is exhibited. Moreover, this is unlike the effects of Fe doping of bcc antiferromagnetic Cr, in which T N gradually decreases followed by the appearance of a ferromagnetic state. Theoretical calculations explain that the Cr 2 Al-Fe suppression of magnetic order originates from two effects: the first is band narrowing caused by doping of additional electrons from Fe substitution that weakens itinerant magnetism; the second is magnetic frustration of the Cr itinerant moments in Fe-substituted Cr 2 Al. In pure-phase Cr 2 Al, the Cr moments have an antiparallel alignment; however, these are destroyed through Fe substitution and the preference of Fe for parallel alignment with Cr. This is unlike bulk Fe-doped Cr alloys in which the Fe anti-aligns with the Cr atoms, and speaks to the importance of the Al atoms in the magnetic structure of Cr 2 Al and Fe-doped Cr 2 Al.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Universal Conductance Fluctuations in a MnBi 2 Te 4 Thin Film

Quantum coherence of electrons can produce striking behaviors in mesoscopic conductors, including weak localization and the Aharonov-Bohm effect. Although magnetic order can also strongly affect transport, the combination of coherence and magnetic order has been largely unexplored. Here, we examine quantum coherence-driven universal conductance fluctuations in the antiferromagnetic, canted antiferromagnetic, and ferromagnetic phases of a thin film of the topological material MnBi 2 Te 4 . In each magnetic phase we extract a charge carrier phase coherence length of about 100 nm. The conductance magnetofingerprint is repeatable when sweeping applied magnetic field within one magnetic phase, but changes when the applied magnetic field crosses the antiferromagnetic/canted antiferromagnetic magnetic phase boundary. Surprisingly, in the antiferromagnetic and canted antiferromagnetic phase, but not in the ferromagnetic phase, the magnetofingerprint depends on the direction of the field sweep. Finally, to explain these observations, we suggest that conductance fluctuation measurements are sensitive to the motion and nucleation of magnetic domain walls in MnBi 2 Te 4 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Magnetic domain configuration of (111)-oriented LaFeO 3 epitaxial thin films

In antiferromagnetic spintronics control of the domains and corresponding spin axis orientation is crucial for devices. Here we investigate the antiferromagnetic axis in (111)-oriented LaFeO 3 SrTiO 3 , which is coupled to structural twin domains. The structural domains have either the orthorhombic a- or b-axis along the in-plane <1$\bar{1}$0> cubic directions of the substrate, and the corresponding magnetic domains have the antiferromagnetic axis in the sample plane. Six degenerate antiferromagnetic axes are found corresponding to the <1$\bar{1}$0> and <11$\bar{2}$> in-plane directions. This is in contrast to the biaxial anisotropy in (001)-oriented films and reflects how crystal orientation can be used to control magnetic anisotropy in antiferromagnets.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Magnetic and transport behaviors of non-centrosymmetric Nd 7 Ni 2 Pd

Crystallographic, magnetic, electrical transport and thermodynamic properties of pseudo-binary Nd 7 Ni 2 Pd compound have been studied using temperature-dependent x-ray powder diffraction and physical property measurements. Compared to the ferromagnetic parent Nd 7 Pd 3 , the ground state of Nd 7 Ni 2 Pd is antiferromagnetic, and it exhibits strong metamagnetism. The measurements indicate two antiferromagnetic transitions in fields less than 8 kOe: a second-order paramagnetic to antiferromagnetic at T N2 = 29 K and a weak first-order antiferromagnetic to antiferromagnetic transition at T N1 = 24.5 K. Here, the compound becomes ferromagnetic in fields of 8 kOe and higher with T C = 30 K. Temperature dependence of lattice parameters is anomalous, most prominently in the basal plane at ~30 K; however, there is no detectable structural distortion or clear volume discontinuity around 25 K, suggesting a significant weakening of the first-order transition when compared to the binary Nd 7 Pd 3 .

36 MATERIALS SCIENCE↗
DOE OSTI2021

Impact of direct exchange coupling via the insulator on the magnetic tunnel junction based molecular spintronics devices with competing molecule induced inter-electrode coupling

The magnetic tunnel junction (MTJ) based molecular spintronics device (MTJMSD) approach is suitable for mass production. This approach provides solutions to fabrication difficulties related to reliably connecting molecular device elements to the ferromagnets (FMs). To producing MTJMSD, the molecular channels are bridged across the insulator of an MTJ testbed with exposed side edges. In an MTJMSD, two FMs are simultaneously connected by an insulator film and the molecular channels along the exposed sides. In our prior experimental studies, we observed that molecules could produce strong coupling between ferromagnets in the presence of the competing coupling via an insulator. In this paper, our Monte Carlo Simulation (MCS) was used to study the impact of coupling variation via insulator (a.k.a. Ji) on the magnetic properties of an MTJMSD. We studied the effect of Ji while varying the molecule induced antiferromagnetic exchange coupling. The ferromagnetic or antiferromagnetic nature and magnitude of Ji determined the resultant effect. Antiferromagnetic Ji enhanced the pre-existing antiferromagnetic molecular coupling effect. Ferromagnetic Ji competed with the opposite nature of antiferromagnetic molecular coupling. Our MCS may help to understand the impact of insulator thickness and defects on the molecular spintronics device performance and design process.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Structural and magnetic characterization of the complete delafossite solid solution (CuAlO[subscript 2])[subscript 1;#8722;x](CuCrO[subscript 2])[subscript x]

We have prepared the complete delafossite solid solution series between diamagnetic CuAlO{sub 2} and the t{sub 2g}{sup 3}frustrated antiferromagnet CuCrO{sub 2}. The evolution with composition x in CuAl{sub 1-x}Cr{sub x}O{sub 2} of the crystal structure and magnetic properties has been studied and is reported here. The room-temperature unit cell parameters follow the Vegard law and increase with x as expected. The {mu}{sub eff} is equal to the Cr{sup 3+} spin-only S = 3/2 value throughout the entire solid solution. {Theta}{sub CW} is negative, indicating that the dominant interactions are antiferromagnetic, and its magnitude increases with Cr substitution. For dilute Cr compositions, the nearest-neighbor exchange coupling constant J{sub BB} was estimated by mean-field theory to be 3.0 meV. Despite the sizable {Theta}{sub CW}, long-range antiferromagnetic order does not develop until x is almost 1, and is preceded by glassy behavior. The data presented here, and those on dilute Al substitution from Okuda et al, suggest that the reduction in magnetic frustration due to the presence of non-magnetic Al does not have as dominant an effect on magnetism as chemical disorder and dilution of the magnetic exchange. For all samples, the 5 K isothermal magnetization does not saturate in fields up to 5 T and minimal hysteresis is observed. The presence of antiferromagnetic interactions is clearly evident in the sub-Brillouin behavior with a reduced magnetization per Cr atom. An inspection of the scaled Curie plot reveals that significant short-range antiferromagnetic interactions occur in CuCrO{sub 2} above its Neel temperature, consistent with its magnetic frustration. Uncompensated short-range behavior is present in the Al-substituted samples and is likely a result of chemical disorder.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Two spatially separated phases in semiconducting Rb 0.8 Fe 1.5 S 2

We report neutron scattering and transport measurements on semiconducting Rb 0.8 Fe 1.5 S 2 , a compound isostructural and isoelectronic to the well-studied A 0.8 Fe y Se 2 (A = K, Rb, Cs, Tl/K) superconducting systems. Both resistivity and DC susceptibility measurements reveal a magnetic phase transition at T = 275 K. Neutron diffraction studies show that the 275 K transition originates from a phase with rhombic iron vacancy order which exhibits an in-plane stripe antiferromagnetic ordering below 275 K. In addition, the stripe antiferromagnetic phase interdigitates mesoscopically with an ubiquitous phase with √5 x√5 iron vacancy order. This phase has a magnetic transition at T N = 425 K and an iron vacancy order-disorder transition at T S = 600 K. These two different structural phases are closely similar to those observed in the isomorphous Se materials. Based on the close similarities of the in-plane antiferromagnetic structures, moments sizes, and ordering temperatures in semiconducting Rb 0.8 Fe 1.5 S 2 and K 0.81 Fe 1.58 Se 2 , we argue that the in-plane antiferromagnetic order arises from strong coupling between local moments. Superconductivity, previously observed in the A 0.8 Fe y Se 2₋ z S z system, is absent in A 0.8 Fe 1.5 S 2 , which has a semiconducting ground state. We discuss the implied relationship between stripe and block antiferromagnetism and superconductivity in these materials as well as a strategy for further investigation.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Magnetic order induces symmetry breaking in the single-crystalline orthorhombic CuMnAs semimetal

Recently, orthorhombic CuMnAs has been proposed to be a magnetic material where topological fermions exist around the Fermi level. Here we report the magnetic structure of the orthorhombic Cu 0.95 MnAs and Cu 0.98 Mn 0.96 As single crystals. While Cu 0.95 MnAs is a commensurate antiferromagnet below 360 K with a propagation vector of k = 0,Cu 0.98 Mn 0.96 As undergoes a second-order paramagnetic to incommensurate antiferromagnetic phase transition at 320 K with k = (0.1,0,0), followed by a second-order incommensurate to commensurate antiferromagnetic phase transition at 230 K. In the commensurate antiferromagnetic state, the Mn spins order parallel to the crystallographic b axis but antiparallel to their nearest neighbors, with the spin orientation along the b axis. This magnetic order breaks S 2z , the two-fold rotational symmetry around the c axis, resulting in finite band gaps at the crossing point and the disappearance of the massless topological fermions. Furthermore, our first-principles calculations suggest that orthorhombic CuMnAs can still host spin-polarized surface states and signature induced by nontrivial topology, which makes it a promising candidate for antiferromagnetic spintronics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Electronic structure and exchange interactions in altermagnetic MnGeP 2 in the quasiparticle self-consistent G W approach

The quasiparticle self-consistent 𝐺⁡𝑊 method is used to study the electronic band structure, optical dielectric function, and exchange interactions in chalcopyrite, 𝐼⁢ ‾ 4 ⁢2⁢𝑑, structure MnGeP 2 . The material is found to be an antiferromagnetic semiconductor with a lowest direct gap of 2.44 eV at the Γ point and a lower indirect gap of 1.87 eV from Γ to 𝑀. The material is an altermagnet because the two magnetic atoms of opposite spin are related by a twofold rotation operation perpendicular to the main fourfold rotation inversion axis. The spin splittings along a low symmetry line like 𝑃⁢𝑁 is sizable while at k points on the diagonal mirror planes or on the twofold symmetry axes the spin splitting is zero. The exchange interactions are calculated using a linear response approach. The antiferromagnetic exchange interaction between nearest neighbors in the primitive unit cell is dominating and found to be slightly decreasing upon carrier doping but not sufficiently to change the interaction to become ferromagnetic. The bare (noninteracting) and interacting transverse spin susceptibilities, which provide interatomic site exchange interactions after averaging over the muffin-tin spheres, are calculated from the 𝐺⁡𝑊 band structure and wave functions. From these exchange interactions, the spin wave spectra are obtained along the high symmetry lines and the Néel temperature is calculated using the mean-field and Tyablikov estimations. The dielectric function and the optical absorption spectra are calculated including excitonic effects using the Bethe Salpeter equation. The exchange interactions around Mn Ge defect sites is also studied. While we find it can generate ferromagnetic interactions with neighboring spins, we did not find direct evidence of producing an overall ferromagnetic phase. First, if Mn antisites are introduced by exchanging Mn with a nearby Ge, the interactions stay largely antiferromagnetic. Second, when we add additional Mn, in other words in Mn-rich stoichiometry, the Mn Ge antisites produce a strong ferromagnetic interaction primarily with the Mn in the same basal plane but weaker ferromagnetic interaction with adjacent plane Mn. The interactions between regular lattice Mn stay antiferromagnetic as before and thus favor keeping the antiferromagnetic order along the [001] direction. Adding Mn antisites, however, does lead to a metallic band structure.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Synthesis and characterization of new fluoride-containing manganese vanadates A{sub 2}Mn{sub 2}V{sub 2}O{sub 7}F{sub 2} (A=Rb, Cs) and Mn{sub 2}VO{sub 4}F

Large single crystals of A{sub 2}Mn{sub 2}V{sub 2}O{sub 7}F{sub 2} (A=Rb, Cs) and Mn{sub 2}VO{sub 4}F were grown using a high-temperature (~600 °C) hydrothermal technique. Single crystal X-ray diffraction and powder X-ray diffraction were utilized to characterize the structures, which both possess MnO{sub 4}F{sub 2} building blocks. The A{sub 2}Mn{sub 2}V{sub 2}O{sub 7}F{sub 2} series crystallizes as a new structure type in space group Pbcn (No. 60), Z=4 (Rb{sub 2}Mn{sub 2}V{sub 2}O{sub 7}F{sub 2}: a=7.4389(17) Å, b=11.574(3) Å, c=10.914(2) Å; Cs{sub 2}Mn{sub 2}V{sub 2}O{sub 7}F{sub 2}: a=7.5615(15) Å, b=11.745(2) Å, c=11.127(2) Å). The structure is composed of zigzag chains of edge-sharing MnO{sub 4}F{sub 2} units running along the a-axis, and interconnected through V{sub 2}O{sub 7} pyrovanadate groups. Temperature dependent magnetic susceptibility measurements on this interesting one-dimensional structural feature based on Mn{sup 2+} indicated that Cs{sub 2}Mn{sub 2}V{sub 2}O{sub 7}F{sub 2} is antiferromagnetic with a Neél temperature, T{sub N}=~3 K and a Weiss constant, θ, of −11.7(1) K. Raman and infrared spectra were also analyzed to identify the fundamental V–O vibrational modes in Cs{sub 2}Mn{sub 2}V{sub 2}O{sub 7}F{sub 2}. Mn{sub 2}(VO{sub 4})F crystalizes in the monoclinic space group of C2/c (no. 15), Z=8 with unit cell parameters of a=13.559(2) Å, b=6.8036(7) Å, c=10.1408(13) Å and β=116.16(3)°. The structure is associated with those of triplite and wagnerite. Dynamic fluorine disorder gives rise to complex alternating chains of five-and six-coordinate Mn{sup 2+}. These interpenetrating chains are additionally connected through isolated VO{sub 4} tetrahedra to form the condensed structure. - Graphical abstract: New vanadate fluorides A{sub 2}Mn{sub 2}V{sub 2}O{sub 7}F{sub 2} (A=Rb, Cs) and Mn{sub 2}(VO{sub 4})F have been synthesized hydrothermally. Upon cooling, the one-dimensional Mn(II) substructure results in antiferromagnetic ordering. Display Omitted - Highlights: • Single crystals of A{sub 2}Mn{sub 2}V{sub 2}O{sub 7}F{sub 2}, (A=Rb, Cs) and Mn{sub 2}VO{sub 4}F were grown hydrothermally. • The use of fluoride mineralizers in the synthesis led to the formation of new compounds without OH{sup −} groups. • The structure of A{sub 2}Mn{sub 2}V{sub 2}O{sub 7}F{sub 2} features zigzag chains of MnO{sub 4}F{sub 2} units. • Cs{sub 2}Mn{sub 2}V{sub 2}O{sub 7}F{sub 2} exhibits antiferromagnetic ordering with a Neel temperature of ~3 K. • Mn{sub 2}VO{sub 4}F possesses a condensed framework structure with disordered fluorine atoms.

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

Pseudospin versus magnetic dipole moment ordering in the isosceles triangular lattice material K 3 Er(VO 4 ) 2

Spin- 1 / 2 antiferromagnetic triangular lattice models are paradigms of geometrical frustration, revealing very different ground states and quantum effects depending on the nature of anisotropies in the model. Due to strong spin orbit coupling and crystal field effects, rare-earth ions can form pseudospin- 1 / 2 magnetic moments with anisotropic single-ion and exchange properties. Thus, rare-earth-based triangular lattices enable the exploration of this interplay between frustration and anisotropy. Here we study one such case, the rare-earth double vanadate glaserite material K 3 Er ( VO 4 ) 2 , which is a quasi-two-dimensional (2D) isosceles triangular antiferromagnet. Our specific heat and neutron powder diffraction data from K 3 Er ( VO 4 ) 2 reveal a transition to long range magnetic order at T N = 155 ± 5 mK which accounts for all R ln 2 entropy. Furthermore, we observe what appears to be a coexistence of three-dimensional (3D) and quasi-2D order below T N . The quasi-2D order leads to an anisotropic Warren-like peak profile for ( h k 0 ) reflections, while the 3D order is best-described by layers of antiferromagnetic b -aligned moments alternating with layers of zero moment. Our magnetic susceptibility data reveal that Er 3 + takes on a strong X Y single-ion anisotropy in K 3 Er ( VO 4 ) 2 , leading to vanishing moments when pseudospins are oriented along c . Thus, the magnetic structure, when considered from the pseudospin point of view could comprise of alternating layers of b -axis and c -axis aligned antiferromagnetism.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Dynamic Magnetization Switching in NiO Nanoparticles: Pulsed Field Magnetometry Study

The dynamic magnetization switching of antiferromagnetic nickel oxide nanoparticles with a characteristic size of 8 nm has been experimentally investigated by pulsed field magnetometry. It is shown that, due to the presence of defects in NiO nanoparticles, as in other antiferromagnetic particles, the uncompensated magnetic moment is induced by the incomplete compensation of spins at the antiferromagnetic ordering. The dynamic magnetic hysteresis loops have been studied in pulsed fields with the maximum field (H{sub max}) of up to 130 kOe and pulse lengths (τ{sub P}) of 4, 8, and 16 ms. According to the results obtained, the coercivity (H{sub C}) depends on both the τ{sub P} and H{sub max} values. The observed increase in the H{sub C} value with decreasing pulse length (i.e., with increasing switching field frequency) is unambiguously related with the relaxation processes typical of single-domain ferromagnetic nanoparticles. However, the observed effect of the maximum applied field (H{sub max}) on the H{sub C} value is assumed to be a feature of antiferromagnetic nanoparticles.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2012

Crystal structures and magnetic properties of strontium and copper doped lanthanum ferrites

The crystal and magnetic structures of La{sub 0.8}Sr{sub 0.2}Fe{sub 1-x}Cu{sub x}O{sub 3-w} compounds, which exhibit coercive fields larger than any others reported for iron-based perovskites, have been analyzed at room temperature with the neutron powder diffraction technique and the Rietveld method of profile fitting. For x in the range 0.05-0.10 the material is monophasic with orthorhombic symmetry (space group Pnma), and crystallizes in the perovskite-like cell of LaFeO{sub 3}, Fe/Cu cations occupy octahedral sites, La/Sr cations are twelve-fold coordinated. For x=0.20 the material is biphasic, with a main orthorhombic phase (space group Pnma) and a secondary rhombohedral phase with space group R-3c (hexagonal setting). The structural transition from the orthorhombic to the rhombohedral phase reduces the structural distortion of the (Fe/Cu)O{sub 6} octahedron. The average bond distance (Fe/Cu)-O and the pseudo-cubic unit cell volume decrease with increasing Cu content in accordance with the presence of higher valence states of the transition metals. The magnetic structure was modeled for the monophasic samples (x=0.05 and 0.10) assuming an antiferromagnetic interaction between Fe/Cu neighboring cations (G-type): the magnetic moments order antiferromagnetically along the b-axis, with the spin direction along a-axis. The magnetic moments of the Fe/Cu atoms are {mu}{sub x}=2.66(3){mu}{sub B} and 2.43(3){mu}{sub B} for the compositions x=0.05 and 0.10, respectively. By measuring the first magnetization curve and the hysteresis loops, coexisting antiferromagnetic and weak ferromagnetic interactions were observed for all samples. - Graphical abstract: Hysteresis loops measured at room temperature of the sample with x=0.05. Highlights: Black-Right-Pointing-Pointer Iron based perovskites with the largest coercive fields. Black-Right-Pointing-Pointer Sr and Cu lanthanum ferrites as magnetic materials. Black-Right-Pointing-Pointer Doped lanthanum ferrites show antiferromagnetic and weak ferromagnetic interactions. Black-Right-Pointing-Pointer Sr and Cu lanthanum ferrites show distorted perovkite structure.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Synthesis and magnetic properties of the high-pressure scheelite-type GdCrO{sub 4} polymorph

The scheelite-type polymorph of GdCrO{sub 4} has been obtained from the corresponding zircon-type compound under high pressure and temperature conditions, namely 4 GPa and 803 K. The crystal structure has been determined by X-ray powder diffraction. This GdCrO{sub 4} scheelite crystallizes in a tetragonal symmetry with space group I4{sub 1}/a (No. 88, Z=4), a=5.0501(1) A, c=11.4533(2) A and V=292.099(7) A{sup 3}. The thermal decomposition leads to the formation of the zircon-polymorph as intermediate phase at 773 K to end in the corresponding GdCrO{sub 3} distorted perovskite-structure at higher temperatures. Magnetic susceptibility and magnetization measurements suggest the existence of long-range antiferromagnetic interactions which have been also confirmed from specific heat measurements. Neutron powder diffraction data reveal the simultaneous antiferromagnetic Gd{sup 3+} and Cr{sup 5+} ordering in the scheelite-type GdCrO{sub 4} with a T{sub N}{approx}20 K. The magnetic propagation vector was found to be k=(0 0 0). Combined with group theory analysis, the best neutron powder diffraction fit was obtained with a collinear antiferromagnetic coupling in which the m{sub Cr{sup 5}{sup +}} and m{sub Gd{sup 3}{sup +}} magnetic moments are confined in the tetragonal basal plane according to the mixed representation {Gamma}{sub 6} Circled-Plus {Gamma}{sub 8}. Thermal decomposition of the GdCrO{sub 4} high pressure polymorph, from the scheelite-type through the zircon-type structure as intermediate to end in the GdCrO{sub 3} perovskite. Highlights: Black-Right-Pointing-Pointer New high pressure GdCrO{sub 4} polymorph crystallizing in the scheelite type structure. Black-Right-Pointing-Pointer It is an antiferromagnet with a metamagnetic transition at low magnetic fields. Black-Right-Pointing-Pointer We have determined its magnetic structure from powder neutron diffraction data. Black-Right-Pointing-Pointer Otherwise, the room pressure zircon-polymorph is a ferromagnet. Black-Right-Pointing-Pointer The paper will be a great contribution in the study of 3d-4f magnetic interactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

The synthesis and characterisation of LaCa{sub 2}Fe{sub 2}GaO{sub 8}

The synthesis and characterisation of LaCa{sub 2}Fe{sub 2}GaO{sub 8} is described. Neutron powder diffraction data reveal LaCa{sub 2}Fe{sub 2}GaO{sub 8} adopts an anion-vacancy ordered, 'triple layer' structure consisting of an OOT{sub L}OOT{sub R} stacking sequence of layers of (Fe/Ga)O{sub 6} octahedra (O) and (Fe/Ga)O{sub 4} tetrahedra (T), related to that of the 4-layer brownmillerite structures (a=5.4784(1) A, b=22.6780(4) A, c=5.6007(1) A, space group Pbma). The apex-linked chains of tetrahedra within structure of LaCa{sub 2}Fe{sub 2}GaO{sub 8} exhibit a cooperative twisting distortion which alternates in direction between adjacent layers of tetrahedra, the first time such an arrangement has been seen in a triple-layer phase. Magnetisation and neutron diffraction data reveal that LaCa{sub 2}Fe{sub 2}GaO{sub 8} exhibits two magnetic ordering transitions. On cooling below 550 K the phase adopts a state with short range antiferromagnetic coupling within each double layer of (Fe/Ga)O{sub 6} octahedra, but only weak coupling between layers. On cooling below 470 K full three-dimensional, G-type antiferromagnetic order is observed. - Graphical abstract: LaCa{sub 2}Fe{sub 2}GaO{sub 8} adopts an anion-vacancy ordered, 'triple layer' structure consisting of an OOT{sub L}OOT{sub R} stacking sequence of layers of FeO{sub 6} octahedra (O) and GaO{sub 4} tetrahedra (T), in which the chains of apex-linked tetrahedra exhibit a cooperative twisting distortion which alternates in direction between adjacent layers of tetrahedra. On cooling below 550 K, LaCa{sub 2}Fe{sub 2}GaO{sub 8} adopts a state with strong two-dimensional antiferromagnetic order within each double layer of FeO{sub 6} octahedra, but only weak coupling between layers. On cooling below 470 K full three-dimensional antiferromagnetic order is observed. Highlights: Black-Right-Pointing-Pointer LaCa{sub 2}Fe{sub 2}GaO{sub 8} exhibits a novel anion-vacancy ordered triple-layer structure type. Black-Right-Pointing-Pointer New structure variant rationalised on the basis of strucutral parameters. Black-Right-Pointing-Pointer Multiple magnetic transitions: paramagnetic-two-dimensional-three-dimensional.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Detailed study of the magnetic ordering in FeMnP{sub 0.75}Si{sub 0.25}

Magnetic and crystallographic properties of FeMnP{sub 0.75}Si{sub 0.25} in the hexagonal Fe{sub 2}P-type structure have been investigated by X-ray powder diffraction, neutron powder diffraction and magnetic measurements. The room temperature diffractograms reveal co-existence of two distinct structural phases in the samples with small, but significant, differences only in the unit cell dimensions. The volume ratio between the two phases is governed by the annealing conditions. One of the phases orders ferromagnetically (T{sub C}=250 K) and the other in an incommensurate antiferromagnetic structure at low temperatures (q{sub x}=0.363(1), T{sub N}=150 K). - Graphical abstract: The ferromagnetic structure of sample I (a) and the antiferromagnetic and incommensurate (q{sub x}=0.363(1)) low temperature structure of sample II (b). The magnetic moments of the Mn and Fe atoms in (b) are aligned in the basal plane along the a- and the b-axis, respectively, and the amplitude of the moments propagates sinusoidally along the a-axis. - Highlights: • Magnetic and crystallographic properties of FeMnP{sub 0.75}Si{sub 0.25} have been investigated. • Co-existing ferro- and antiferromagnetic ordering arise from two phases of Fe{sub 2}P-type. • A low temperature incommensurate antiferromagnetic structure is revealed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Single crystal magnetic structure and susceptibility of CoSe{sub 2}O{sub 5}

The structure of CoSe{sub 2}O{sub 5} consists of one-dimensional ribbons of edge-sharing CoO{sub 6} octahedra bound together by polyanionic subunits of Se{sub 2}O{sub 5}. Previous work on polycrystalline samples reported a canted antiferromagnetic arrangement of the magnetic moments below the ordering temperature of 8.5 K. Here, we report a single crystal investigation using variable temperature and field magnetic susceptibility and low-temperature neutron diffraction to more precisely characterize the nature of the magnetic ground state of CoSe{sub 2}O{sub 5}. Contrary to previous reports, we find that the single crystal magnetic structure shows no canting of the antiferromagnetic ground state, and in the process have identified several field-induced changes to the magnetization. We discuss these results in the context of the revised magnetic structure and highlight the importance of crystal growth for the accurate characterization of these properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗