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At least 487 records · Page 27
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Chromium doping effects on structural and dielectric properties of Mn-Zn cobaltites

The effect of transition metal Cr{sup 2+} ion as a dopant of Zn{sup 2+} in Mn{sub 0.5}Zn{sub 0.5}Co{sub 2}O{sub 4} is investigated. Co-doped Mn{sub 0.5}Zn{sub 0.5-x}Cr{sub x}Co{sub 2}O{sub 4} (x = 0, 0.3 and 0.5) cobaltites were prepared by solid-state reaction route. X-ray powder diffraction (XRD) analysis reveals that the samples prepared are polycrystalline single-phase cubic spinel in structure having a space group Fd3m. An increase in average particle size observed with Cr{sup 2+} doping. However other structural parameters such as X-ray density, micro strain and dislocation density shows almost a similar decreasing trend with increase in Cr{sup 2+}. High value of permittivity ∼10{sup 5} is observed for the parent Mn{sub 0.5}Zn{sub 0.5}Co{sub 2}O{sub 4} and shows a substantial decrease with increase in the Cr{sup 2+} doping. Higher doping of Cr{sup 2+} also increases the dielectric loss and hence limits its technological importance. At lower frequencies ac conductivity has been found to increase with increase in Cr{sup 2+} content.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Honeycomb-shaped coordination polymers based on the self-assembly of long flexible ligands and alkaline-earth ions

Two novel coordination polymers, namely, [Ca(NCP){sub 2}]{sub ∞} (I) and [Sr(NCP){sub 2}]{sub ∞} (II) were synthesized under hydrothermal conditions based on 2-(4-carboxyphenyl)imidazo(4,5-f)-(1,10)phenanthroline (HNCP) and characterized by elemental analysis, infrared spectrometry, X-ray powder diffraction and single crystal X-ray diffraction. Findings indicate that I and II are isomorphous and isostructural, containing the unit of M(NCP{sup −}){sub 4} (M=Ca(II) and Sr(II)), based on which to assemble into three-dimensional (3D) porous 4-fold interpenetration honeycomb-shaped neutral coordination polymers (CPs). Between the adjacent lamellar structures in I and II, there exist π–π interactions between the pyridine rings belonging to phenanthroline of NCP{sup −} which stabilize the frameworks. Both I and II display stronger fluorescence emissions as well as high thermal stability. - Graphical abstract: One-dimensional nanotubular channels with the cross dimension of 37.1959(20)×23.6141(11)Å{sup 2} in the three-dimensional honeycomb-shaped coordination network of II are observed. The topological analysis of II indicates that there exists a typical diamond framework possessing large adamantanoid cages, which containing four cyclohexane-shaped patterns in chair conformations. - Highlights: • Two isomorphous and isostructural coordination polymers based on flexible ligand and two alkaline-earth metal salts have been synthesized and characterized. • Structural analysis indicates that I and II are assembled into 3D porous honeycomb-shaped metal-organic frameworks. • Both I and II display stronger fluorescence emissions and higher thermal stability.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Broadband sensitization of downconversion phosphor YPO{sub 4} by optimizing TiO{sub 2} substitution in host lattice co-doped with Pr{sup 3+}-Yb{sup 3+} ion-couple

This study demonstrates a feasible and efficient route to alleviate the absorption problem of the terrestrial solar spectrum and enhance broadband luminescence from a promising down conversion powder phosphor YPO{sub 4} co-doped with Pr{sup 3+}-Yb{sup 3+} lanthanide ion-couple: incorporating a third sensitizing transition metal ion, e.g., Ti{sup 4+}. The x-ray powder diffraction results confirm the lattice substitution by the solid-state reaction doping rather than the formation of any secondary phase. The emission spectral results and the luminescence decay curve analysis show that the downconversion luminescence can be enhanced by 200%–300% and the quantum efficiency enhanced by more than 20% at the wavelength of around 980 nm, the best response spectrum for Si-based solar cells, by optimizing TiO{sub 2} doping concentration at 7 mol. %.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Structure of β-AgGaO{sub 2}; ternary I–III–VI{sub 2} oxide semiconductor with a wurtzite-derived structure

The structure of the wurtzite-derived β-AgGaO{sub 2} was refined by Rietveld analysis of high-resolution powder diffraction data obtained using synchrotron X-ray radiation. The space group of the crystal is Pna2{sub 1} with lattice parameters of a{sub 0}=5.56175 Å, b{sub 0}=7.14749 Å, and c{sub 0}=5.46875 Å. The deviation of O–Ag–O and M–O–M bond angles from the regular tetrahedral angle of 109.5° was very large at ∼8° and ∼11°, respectively. The electronic structure of β-AgGaO{sub 2} is discussed based on its structure, and the indirect band gap of β-AgGaO{sub 2} was related to significant tetrahedral distortion. Although β-AgGaO{sub 2} decomposes into metallic silver and Ga{sub 2}O{sub 3} at a high temperature in any atmosphere, β-AgGaO{sub 2} is stable up to 690 °C under an O{sub 2} atmosphere. No direct transformation from the wurtzite-derived phase to a delafossite phase occurs in β-AgGaO{sub 2}. - Graphical abstract: Crystal structure of β-AgGaO{sub 2} was refined by Rietveld analysis. AgO{sub 4} and O(Ag,Ga){sub 4} tetrahedra are significantly distorted from ideal tetrahedron. - Highlights: • Orthorhombic β-AgGaO{sub 2} with a wurtzite-derived β-NaFeO{sub 2} structure was synthesized. • Its structure was refined by Rietveld analysis of high-resolution XRD data. • Silver and oxygen tetrahedra are significantly distorted from an ideal tetrahedron. • The extent of this tetrahedral distortion is related to the band gap nature. • β-AgGaO{sub 2} is a metastable phase but is stable up to 690 °C in an O{sub 2} atmosphere.

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

A new approach to synthesize supported ruthenium phosphides for hydrodesulfurization

Highlights: • We bring out a new method to synthesize noble metal phosphides at low temperature. • Both RuP and Ru{sub 2}P were synthesized using triphenylphosphine as phosphorus sources. • Ru{sub 2}P was the better active phase for HDS than RuP and metal Ru. • RuP/SiO{sub 2} prepared by new method had better HDS activity to that by TPR method. - Abstract: Supported noble metal ruthenium phosphides were synthesized by one-step H{sub 2}-thermal treatment method using triphenylphosphine (TPP) as phosphorus sources at low temperatures. Two phosphides RuP and Ru{sub 2}P can be prepared by this method via varying the molar ratio of metal salt and TPP. The as-prepared phosphides were characterized by X-ray powder diffraction (XRD), low-temperature N{sub 2} adsorption, CO chemisorption and transmission electronic microscopy (TEM). The supported ruthenium phosphides prepared by new method and conventional method together with contradistinctive metallic ruthenium were evaluated in hydrodesulfurization (HDS) of dibenzothiophene (DBT). The catalytic results showed that metal-rich Ru{sub 2}P was the better active phase for HDS than RuP and metal Ru. Besides this, ruthenium phosphide catalyst prepared by new method exhibited superior HDS activity to that prepared by conventional method.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Phase transformation of Ca{sub 4}[Al{sub 6}O{sub 12}]SO{sub 4} and its disordered crystal structure at 1073 K

The phase transformation of Ca{sub 4}[Al{sub 6}O{sub 12}]SO{sub 4} and the crystal structure of its high-temperature phase were investigated by differential thermal analysis, temperature-dependent Raman spectroscopy and high-temperature X-ray powder diffraction (CuKα{sub 1}). We determined the starting temperature of the orthorhombic-to-cubic transformation during heating (=711 K) and that of the reverse transformation during cooling (=742 K). The thermal hysteresis was negative (=−31 K), suggesting the thermoelasticity of the transformation. The space group of the high temperature phase is I4{sup ¯}3m with the unit-cell dimensions of a=0.92426(2) nm and V=0.78955(2) nm{sup 3} (Z=2) at 1073 K. The initial structural model was derived by the direct methods and further refined by the Rietveld method. The final structural model showed the orientational disordering of SO{sub 4} tetrahedra. The maximum-entropy method-based pattern fitting method was used to confirm the validity of the split-atom model, in which conventional structure bias caused by assuming intensity partitioning was minimized. At around the transformation temperature during heating, the vibrational spectra, corresponding to the Raman-active SO{sub 4} internal stretching mode, showed the continuous and gradual change in the slope of full width at half maximum versus temperature curve. This strongly suggests that the orthorhombic-to-cubic phase transformation would be principally accompanied by the statistical disordering in orientation of the SO{sub 4} tetrahedra, without distinct dynamical reorientation. - Graphical abstract: (Left) Three-dimensional electron-density distributions of the SO{sub 4} tetrahedron with the split-atom model, and (right) a bird's eye view of electron densities on the plane parallel to (111). - Highlights: • Crystal structure of Ca{sub 4}[Al{sub 6}O{sub 12}]SO{sub 4} at 1073 K is determined by powder XRD. • The atom arrangements are represented by the split-atom model. • The MPF method is used to confirm the validity of the model. • The phase transition is accompanied by orientational disordering of SO{sub 4} tetrahedra.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Ferroelectric, and piezoelectric properties of BaTi{sub 1−x}Al{sub x}O{sub 3}, 0 ≤ x ≤ 0.015

Single phase polycrystalline samples of BaTi{sub 1−x}Al{sub x}O{sub 3}, 0 ≤ x ≤ 0.015, have been prepared by a conventional powder processing method. The Rietveld refinements of X- ray powder diffraction patterns at room temperature indicate that the samples crystallize in tetragonal structure with group symmetry P4mm. Because of the oxygen vacancies, the volume of the unit cell increases with increasing x. Field emission scanning electron microscopy revealed that the particle size of pure BTO ceramics was affected by the Al content. Dielectric, ferroelectric and piezoelectric properties of pure BTO as well as Al-doped BTO were studied. It was found that the dielectric permittivity (ε′) increases significantly with increasing x while the transition from ferroelectric phase to a paraelectric phase changes slightly. The Curie-Weiss law is verified over a wide temperature range. Both ferroelectric and piezoelectric properties of BTO are enhanced by the substitution of Ti{sup 4+} by Al{sup 3+} ions. Piezoelectric strains of Al-doped BTO showed a suitable behavior for application compared with that of pure BTO compound. Finally, the results obtained in this work are discussed and compared with those for similar materials.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Rietveld refined structural and room temperature vibrational properties of BaTiO{sub 3} doped La{sub 0.67}Ba{sub 0.33}MnO{sub 3} composites

The composites of (1-x) La{sub 0.67}Ba{sub 0.33}MnO{sub 3} (LBMO) + xBaTiO{sub 3} (BTO) (x = 0, 0.25 and 1.0) were synthesized by conventional solid-state reaction method. Rietveld refinement was employed to characterize the structural information of the prepared ceramics. The result of the Rietveld refinement of X-ray powder diffraction of La{sub 0.67}Ba{sub 0.33}MnO{sub 3} and BaTiO{sub 3} shows that these compounds crystallize in rhombohedral (R3c) and tetragonal (P4mm), respectively. The structural parameters and the reliability factors for the LBMO-BTO composite ceramics were successfully determined by the Rietveld refinement. At room temperature, Raman active phonon modes predicted by the group theory were observed only in BaTiO{sub 3} and composite sample. Pure LBMO does not show any Raman active Phonon mode at room temperature.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

High-resolution neutron diffraction study of CuNCN: New evidence of structure anomalies at low temperature

Copper carbodiimide (CuNCN) is the nitrogen-containing analogue of cupric oxide. Based on high-resolution neutron-diffraction data, CuNCN's lattice parameters are derived as a function of the temperature. In accordance with a recent synchrotron study, a clear trend in the cell parameter a is observed accompanying the changing magnetic behavior. With decreasing temperature, a slowly decreases to a minimum at ∼100 K after which it rises again. The same trend—albeit more pronounced—is observed for the c lattice parameter at ∼35 K. The herein presented neutron powder-diffraction data also support the conjectured sequence of transitions from the high-temperature one-dimensional resonating valence-bond (RVB) state to a transient two-dimensional RVB state and eventually, at lowest temperatures, into another two-dimensional RVB state, presumably the ground state.

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

Magnetic and absorbing properties of M-type substituted hexaferrites BaFe{sub 12–x}Ga{sub x}O{sub 19} (0.1 < x < 1.2)

X-ray powder diffraction is used to determine the unit cell parameters and to refine the crystal structure of the solid solutions of M-type hexagonal barium ferrite BaFe{sub 12–x}Ga{sub x}O{sub 19} (x = 0.1–1.2) with isostructural diamagnetic cation Ga{sup 3+} substitution at T = 300 K. As the level of substitution increases, the unit cell parameters are shown to decrease monotonically. The temperature (300 K ≤ T ≤ 750 K, H = 8.6 kOe) and field (T = 300 K,–20 kOe ≤ H ≤ 20 kOe) dependences of the saturation magnetization of these solid solutions are studied with a vibrating-sample magnetometer. The concentration dependences of the Curie temperature T{sub C}, the specific spontaneous magnetization, and the coercive force are plotted. The magnetic parameters are found to decrease with increasing substitution. The microwave properties of the solid solutions are analyzed in an external magnetic field (0 ≤ H ≤ 4 kOe). As the cation Ga{sup 3+} concentration increases from x = 0.1 to 0.6, the natural ferromagnetic resonance (NFMR) frequency decreases; as the concentration increases further to x = 1.2, this frequency again increases. As the cation Ga{sup 3+} concentration increases, the NFMR line width increases, which indicates a widening of the frequency range where electromagnetic radiation is intensely absorbed. Here, the resonance curve peak amplitude changes insignificantly. The shift of the NFMR frequency in an applied magnetic field is more pronounced for samples with low cation Ga{sup 3+} concentrations. The role of diamagnetic substitution is revealed, and the prospects and advantages of Ga-substituted beryllium hexaferrite as the material absorbing high-frequency electromagnetic radiation are demonstrated.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Colossal thermoelectric power in charge-ordered Li-doped La{sub 0.75}Li{sub 0.25}MnO{sub 3} manganite system

A detail study of transport and magnetic properties of La{sub 1-x}Li{sub x}MnO{sub 3+δ} (0.05 ≤ x ≤ 0.3) system synthesized by wet-chemical mixing route has been done. The room temperature x-ray powder diffraction (XRD) data show single phase behavior of all samples except x = 0.3. Rietveld refinement of XRD data shows structural transition from rhombohedral (R3-C) to orthorhombic (Pnma) symmetry occurs at the Li-doping level x > 0.2 with both the lattice parameter and unit-cell volume decrease with increase of ‘x’. All the samples show ferromagnetic (FM) behavior while metallic behavior are shown by the samples up to Li-concentration x = 0.2. With further Li doping i.e. for x = 0.25, the sample shows insulating behavior accompanied by charge-order transition around T ~ 225 K. Metallic part of the resistivity data of the samples is best fitted with an expression ρ(T) = ρ{sub 0} + ρ{sub 4.5}T{sup 4.5} + C/ sinh{sup 2}(hv{sub s}/2k{sub B}T) containing small-polaron contribution (last term). Most interesting finding in the present study is the observation of large anomalous decrease in thermoelectric power (S) below 100 K shown by the sample with x = 0.25. Probable mechanisms responsible for the observed colossal thermoelectric power have been discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Synthesis, structure, linear and nonlinear optical properties of noncentrosymmetric quaternary diamond-like semiconductors, Cu 2 ZnGeSe 4 (CZGSe) and the novel Cu 4 ZnGe 2 Se 7

In this work, two quaternary diamond-like semiconductors (DLSs) in the Cu-Zn-Ge-Se system, the known Cu 2 ZnGeSe 4 (also referred to as CZGSe) and the new Cu 4 ZnGe 2 Se 7 , are compared in terms of their crystal structures, electronic structures and physicochemical properties. Both compounds were prepared by high-temperature, solid-state synthesis at 800 degrees C. Single crystal X-ray diffraction was used to determine the structure of Cu 4 ZnGe 2 Se 7 . The structures of both Cu 2 ZnGeSe 4 and Cu 4 ZnGe 2 Se 7 can be considered as derivatives of cubic diamond. Cu 4 ZnGe 2 Se 7 , with a reduced symmetry due to the cation ordering pattern, adopts the Cu 4 NiSi 2 S 7 structure type, with space group C2. The corner-sharing tetrahedra in Cu 4 ZnGe 2 Se 7 are slightly distorted because the charge for some of the S 2 - anions is not compensated by the first-nearest-neighbor cations. Rietveld refinements using synchrotron X-ray powder diffraction data were used to assess the phase purity of the samples and confirm the bulk structural behavior. Diffuse reflectance UV/Vis/NIR spectroscopy shows that Cu 2 ZnGeSe 4 and Cu 4 ZnGe 2 Se 7 have direct optical bandgaps of 1.38 and 0.91 eV, respectively. Electronic structure calculations implementing density functional theory confirm the direct bandgap for Cu 4 ZnGe 2 Se 7 , with a calculated value of 0.62 eV. Both compounds are air stable, thermally stable up to relatively high temperatures, undergo phase transitions and have wide windows of optical clarity. The Kurtz-Perry powder technique was used to determine the second harmonic generation (SHG) responses using a commercial AgGaSe 2 standard. While Cu 4 ZnGe 2 Se 7 displays a weak SHG response, Cu 2 ZnGeSe 4 exhibits a response that is greater than several benchmark materials, with a large SHG coefficient, χ (2) , of 43 ± 6 pm/V at λ = 2900 nm.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Direct synthesis and characterization of mixed-valent Li 0.5$-$δ CoPO 4 , a Li-deficient derivative of the Cmcm polymorph of LiCoPO 4

While the majority of research activities on LiCoPO 4 is focussed on the thermodynamically stable olivine-type Pnma polymorph, the metastable Pna 2 1 and Cmcm modifications have recently attracted considerable attention due to their interesting material properties. In this study, we present the first Li-deficient structural derivative of the Cmcm modification with the nominal composition Li 0.5–δ CoPO 4 . As opposed to the substoichiometric olivine ( Pnma ) phases Li x CoPO 4 (x = 0; 2/3), which are exclusively accessible by electrochemical or chemical Li extraction techniques, this is also the first time that a direct soft-chemical synthesis route towards a Li x CoPO 4 -type material is accomplished. X-ray and neutron diffraction studies indicate that Cmcm -type Li 0.5–δ CoPO 4 shows vacancies on both the Li and Co sites, whereas X-ray absorption spectra demonstrate that the structure features heterovalent Co ions (+2/+3) to compensate for the Li deficit. Magnetic measurements reveal a long-range antiferromagnetic order below 10.5 K. A thorough investigation of the thermal stability using thermogravimetric analysis, differential scanning calorimetry, and temperature-dependent in situ X-ray powder diffraction demonstrates that Li 0.5–δ CoPO 4 is metastable and exhibits a complex, multi-step thermal decomposition mechanism. In the first step at 394 °C, it decomposes to α-Co 2 P 2 O 7 ( P 2 1 /c) and LiCoPO 4 ( Cmcm ) upon O 2 release. The LiCoPO 4 ( Cmcm ) intermediate is then irreversibly transformed to olivine-type LiCoPO 4 (Pnma) at 686 °C. Furthermore, the material properties of Li 0.5–δ CoPO 4 are further compared to the fully lithiated, isostructural LiCoPO 4 ( Cmcm ) phase, for which an improved structure solution as well as Co L 2,3 -edge X-ray absorption spectra are reported for the first time.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Magnetic structures and excitations in sawtooth olivine chalcogenides Mn 2 SiX 4 (X = S, Se)

The Mn lattice in olivine chalcogenide Mn 2 SiX 4 (X = S, Se) compounds forms a sawtooth, which is of special interest in magnetism owing to the possibility of realizing flat bands in magnon spectra, a key component in magnonics. In this work, we investigate the Mn 2 SiX 4 olivines using magnetic susceptibility, and X-ray and neutron diffraction. We have determined the average and local crystal structures of Mn 2 SiS 4 and Mn 2 SiSe 4 using synchrotron X-ray, neutron diffraction, and X-ray total scattering data followed by Rietveld and pair distribution function analyses. It is found from the pair distribution function analysis that the Mn triangle that constitutes the sawtooth is isosceles in Mn 2 SiS 4 and Mn 2 SiSe 4 . The temperature evolution of magnetic susceptibility of Mn 2 SiS 4 and Mn 2 SiSe 4 shows anomalies below 83 K and 70 K, respectively, associated with magnetic ordering. From the neutron powder diffraction measurements the magnetic space groups of Mn 2 SiS 4 and Mn 2 SiSe 4 are found to be Pnma and Pnm'a', respectively. Here, we find that the Mn spins adopt a ferromagnetic alignment on the sawtooth in both Mn 2 SiS 4 and Mn 2 SiSe 4 but along different crystallographic directions for the S and the Se compounds. From the temperature evolution of Mn magnetic moments obtained from refining neutron diffraction data, the transition temperatures are accurately determined as T N (S) = 83(2) K and T N (Se) = 70.0(5) K. Broad diffuse magnetic peaks are observed in both the compounds, and are prominently seen close to T N , suggesting the presence of a short-range magnetic order. The magnetic excitations studied using inelastic neutron scattering reveal a magnon excitation with an energy corresponding to approximately 4.5 meV in both S and Se compounds. Spin correlations are observed to persist up to 125 K much above the ordering temperature and we suggest the possibility of short-range spin correlations responsible for this.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Magnetic and magnetocaloric properties of La{sub 0.85}(Na{sub 1−x}K{sub x}){sub 0.15}MnO{sub 3} ceramics produced by reactive spark plasma sintering

La{sub 0.85}(Na{sub 1−x}K{sub x}){sub 0.15}MnO{sub 3} (0 ≤ x ≤ 1) ceramics were synthesized from the raw La(OH){sub 3}, NaOH, KOH, and MnO{sub 2} powders using Reactive Spark Plasma Sintering. All the compounds were obtained as pure, dense, and ultrafine grained pellets. The Rietveld refinement of the X-Ray powder diffraction shows that all our synthesized samples are single phase and crystallize in the distorted rhombohedral system with R-3c space group. The thermal variation of their magnetization under a magnetic applied field of 50 mT shows a paramagnetic to ferromagnetic transition at a Curie temperature very close to room temperature. The magnetic entropy change, deduced from magnetization measurements versus magnetic applied field up to 5 T at several temperatures exhibits a maximum |ΔS{sub M}|{sub max} which slightly increases with increasing K content. The relative cooling power values, inferred from the |ΔS{sub M}| vs T peak broadening, vary slightly with the potassium content, reaching, values between 316 and 289 Jkg{sup −1}, in an applied magnetic field of 5 T, when x increases from 0 to 1. Technically, these large values make the prepared materials very promising for domestic magnetic refrigeration.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Structural investigation of the temperature-stable relaxor dielectric Ba 0.8 Ca 0.2 TiO 3 -Bi(Mg 0.5 Ti 0.5 )O 3

Aberration corrected scanning transmission electron microscopy (STEM) and electron diffraction have been used to disclose local structure and nano-chemistry in a Ca modified BaTiO 3 -Bi(Mg 0.5 Ti 0.5 )O 3 relax or dielectric ceramic which exhibits high and near-invariant relative permittivity over a wide temperature range. High resolution, synchrotron X-ray diffraction indicated a globally cubic structure ($Pm$$\overline{3}$$m$), but direct atomic-scale imaging by STEM revealed local tetragonal distortions. Nanopolar clusters were identified from B-site atomic displacement vectors measured relative to oxygen ion positions along < 100 > and < 110 > zone axes of integrated differential phase contrast (iDPC) STEM images, highlighting cluster sizes of 2–5 nm. Chemical analysis by STEM-energy dispersive X-ray spectroscopy and full pattern refinements of X-ray powder diffraction data each implied high levels of Bi vacancies within the matrix. The possibility that these A-site vacancies modulate the nanopolar structure and promote flattening of the permittivity-temperature response in this class of dielectric is discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Structural analysis and ferroelectric properties of Fe doped BaTiO{sub 3}

The polycrystalline samples of Fe doped BaTiO{sub 3} (BTO) with compositional formula BaTi{sub 1-x}Fe{sub x}O{sub 3} (x = 0, 0.03, 0.04 and 0.05) were prepared by solid-state reaction route. The influence of the Fe content on the structural, vibrational and electric properties of BaTiO{sub 3} was investigated using X-ray powder diffraction (XRD), Raman spectroscopy and Polarization techniques. XRD analysis indicates the formation of single-phase tetragonal structure for all the prepared samples. Tetragonal cubic structure with space group P4mm of all samples is further approved by Rietveld refinement. Room temperature Raman spectra of pure BaTiO{sub 3} show four active modes of vibration whose intensity decreases with increasing Fe doping. Small shift in Raman modes and increment in the line width has been observed with the doping ions. The hysteresis loop is very well performed with regular sharp characteristic of ferroelectric materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Incommensurate spin density wave and magnetocaloric effect in the metallic triangular lattice HoAl 2 Ge 2

Here, we report the magnetic structure and the magnetocaloric effect (MCE) of the ternary compound HoAl 2 Ge 2 with a trigonal CaAl 2 Si 2 -type crystal structure. A neutron powder diffraction experiment reveals that HoAl 2 Ge 2 exhibits an incommensurate spin density wave (SDW) with a propagation vector k=(0.23,0,0.06). The special arrangement of magnetic moments in HoAl 2 Ge 2 induces interesting physical phenomena and large magnetocaloric effects. The rise in resistivity at low temperatures indicates the effect of the SDW state in the electronic transport. The maximum magnetic-entropy change is –16.1J/kg K under a magnetic field change of 0–70 kOe for an isotropic HoAl 2 Ge 2 powder and it increases to –17.9J/kg K for a single crystal when the magnetic field (H) is applied parallel to the ab plane. A large rotating magnetic-entropy change of –5.1J/kg K for H=20 kOe in a HoAl 2 Ge 2 single crystal is obtained, which is closely associated to the magnetic anisotropy of the SDW order and its response to the external magnetic field. We discuss the large MCE in terms of the field-induced metamagnetic transition from the incommensurate SDW order to the ferromagnetic order. Our study establishes the triangular lattice R Al 2 Ge 2 (R=rare-earth elements) as a unique family of compounds to explore the existence of the incommensurate spin density waves and the correlated physical properties.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗