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DOE OSTI2012

The Li{sub y}Ni{sub 0.2}Mn{sub 0.2}Co{sub 0.6}O{sub 2} electrode materials: A structural and magnetic study

Graphical abstract: EPR signal of the Li{sub 0.6}Co{sub 0.6}Ni{sub 0.2}Mn{sub 0.2}O{sub 2} composition showing that Mn{sup 4+} ions are the solely paramagnetic ions in the structure. Highlights: Black-Right-Pointing-Pointer LiCo{sub 0.6}Ni{sub 0.2}Mn{sub 0.2}O{sub 2} was prepared by the combustion method with sucrose as a fuel. Black-Right-Pointing-Pointer Chemical delithiaition was performed by using NO{sub 2}BF{sub 4} oxidizing agent. Black-Right-Pointing-Pointer The rhombohedral symmetry was preserved upon lithium removal. Black-Right-Pointing-Pointer Lithium extraction leads to Ni{sup 2+} oxidation to Ni{sup 4+} followed by Co{sup 3+} oxidation. Black-Right-Pointing-Pointer The EPR narrow signal of Li{sub 0.6}Co{sub 0.6}Ni{sub 0.2}Mn{sub 0.2}O{sub 2} is due to the only active Mn{sup 4+} ions. -- Abstract: Layered LiNi{sub 0.2}Mn{sub 0.2}Co{sub 0.6}O{sub 2} phase, belonging to a solid solution between LiNi{sub 1/2}Mn{sub 1/2}O{sub 2} and LiCoO{sub 2} most commercialized cathodes, was prepared via the combustion method at 900 Degree-Sign C for a short time (1 h). Structural and magnetic properties of this material during chemical extraction were investigated. The powders adopted the {alpha}-NaFeO{sub 2} structure with almost none of the well-known Li/Ni cation disorder. The analysis of the magnetic properties in the paramagnetic domain agrees with the combination of Ni{sup 2+} (S = 1), Co{sup 3+} (S = 0) and Mn{sup 4+} (S = 3/2) spin-only values. X-ray analysis of the chemically delithiated Li{sub y}Ni{sub 0.2}Mn{sub 0.2}Co{sub 0.6}O{sub 2} reveals no structural transition. The process of lithium extraction from and insertion into LiNi{sub 0.2}Mn{sub 0.2}Co{sub 0.6}O{sub 2} was discussed on the basis of ex situ EPR experiments and magnetic susceptibility. Oxidation of Ni{sup 2+} (S = 1) to Ni{sup 3+} (S = 1/2) and to Ni{sup 4+} (S = 0) was observed upon lithium removal.

36 MATERIALS SCIENCE↗

DOE OSTI2012

Structural characterization, EPR and thermoluminescence properties of Cd{sub 1−x}Ni{sub x}SiO{sub 3} nanocrystalline phosphors

Highlights: ► CdSiO{sub 3}:Ni{sup 3+} nanophosphorus have been prepared at much lower temperatures. ► Phosphors are well characterized by PXRD, TEM, FTIR and UV–Vis spectroscopy. ► EPR, thermo and photoluminescence properties were also reported. -- Abstract: Cd{sub 1−x}Ni{sub x}SiO{sub 3} (x = 1–7 mol%) nanophosphors have been prepared for the first time by the combustion method using oxylyldihydrizide as a fuel. Powder X-ray diffraction results confirm the formation of monoclinic phase. Scanning electron micrographs show that Ni{sup 2+} influences the porosity of samples. The optical energy gap is widened with increase of Ni{sup 2+} ion dopant. The electron paramagnetic resonance spectrum of Ni{sup 2+} ions in CdSiO{sub 3} exhibits a symmetric absorption at g = 2.343 and the site symmetry around Ni{sup 2+} ions is predominantly octahedral. The number of spins participating in resonance (N) and the paramagnetic susceptibility (χ) has been evaluated. The thermoluminescence intensity is found to increase up to ∼20 min ultra-violet exposure and thereafter, decrease with further increase of ultra-violet dose. The kinetic parameters such as activation energy (E), frequency factor (s) and order of kinetics was estimated using glow peak shape method and the results are discussed.

36 MATERIALS SCIENCE↗

DOE OSTI2012

Different magnetic origins of (Mn, Fe)-codoped ZnO powders and thin films

Graphical abstract: The effects of the sample forms, fabricated methods, and process conditions on the structural and magnetic properties of (Mn, Fe)-codoped ZnO powders and films were systematically studied. The origins of ferromagnetism in the vacuum-annealed powder and PLD-deposited film are different. The former originates from the impurities of magnetic clusters, whereas the latter comes from the almost homogenous phase. Highlights: ► The magnetic natures of Zn{sub 0.98}Mn{sub 0.01}Fe{sub 0.01}O powders and thin films come from different origins. ► The ferromagnetism of the powder is mainly from the contribution of magnetic clusters. ► Whereas the ferromagnetic behavior of the film comes from the almost homogenous phase. -- Abstract: The structural and magnetic properties of (Mn, Fe)-codoped ZnO powders as well as thin films were investigated. The X-ray diffraction and magnetic measurements indicated that the higher sintering temperature facilitates more Mn and Fe incorporation into ZnO. Magnetic measurements indicated that the powder sintered in air at 800 °C showed paramagnetic, but it exhibited obvious room temperature ferromagnetism after vacuum annealing at 600 °C. The results revealed that magnetic clusters were the major contributors to the observed ferromagnetism in vacuum-annealed Zn{sub 0.98}Mn{sub 0.01}Fe{sub 0.01}O powder. Interestingly, the room temperature ferromagnetism was also observed in the Zn{sub 0.98}Mn{sub 0.01}Fe{sub 0.01}O film deposited via pulsed laser deposition from the air-sintered paramagnetic target, but the secondary phases in the film were not detected from X-ray diffraction, transmission electron microscopy, and zero-field cooling and field cooling. Apparently, the magnetic natures of powders and films come from different origins.

36 MATERIALS SCIENCE↗

DOE OSTI2013

Synthesis, magnetic and dielectric characterization of nanocrystalline solid solutions of In{sub 2−x}Ni{sub x}O{sub 3} (x = 0.05, 0.10 and 0.15)

Graphical abstract: Monophasic and crystalline In{sub 2−x}Ni{sub x}O{sub 3} nanoparticles of size 8–15 nm have been synthesized solvothermally and showed red shift in energy band gap which decreases on increasing Ni{sup 2+} concentration in In{sub 2}O{sub 3} host lattice. - Highlights: • Monophasic Ni-doped In{sub 2}O{sub 3} nanoparticles by solvothermal method for first time. • Plausible reaction mechanism using thermogravimetric analysis. • High surface area with small particle size obtained. • Solid solutions exhibit paramagnetism with very weak antiferromagnetic interactions. - Abstract: In{sub 2−x}Ni{sub x}O{sub 3} (x = 0.05, 0.10 and 0.15) nanoparticles were successfully synthesized by solvothermal method by the thermal decomposition of oxalate precursor at 450 °C for the first time. X-ray diffraction studies showed the formation of highly crystalline and monophasic cubic structure of In{sub 2}O{sub 3} which is attributed to the formation of solid solution. These nanoparticles show good optical transmittance in the visible region. Optical measurements showed an energy band gap which decreases with increasing Ni concentration. The grain size decreases from 15 nm to 8 nm and surface area increases from 90 to 254 m{sup 2} g{sup −1} on increasing the Ni concentration. High dielectric constant and dielectric loss has been obtained which indicates the conducting nature of these solid solutions. Magnetic measurements showed that the samples are strong paramagnetic in nature with very weak antiferromagnetic interactions. No evidence of ferromagnetism is observed for these solid solutions at room temperature.

36 MATERIALS SCIENCE↗

DOE OSTI2013

Structural, optical and magnetic properties of gadolinium sesquioxide nanobars synthesized via thermal decomposition of gadolinium oxalate

Graphical abstract: - Highlights: • The cubic Gd{sub 2}O{sub 3} nanobars are synthesized by decomposition of C{sub 6}H{sub 20}Gd{sub 2}O{sub 22}. • The nanoparticles are rectangular bar shape with high porous surface. • The combination of magnetic and optical properties within a single particle. • The Gd{sub 2}O{sub 3} nanobars have tailorable nanostructure, wide bandgap and are paramagnetic. - Abstract: Gadolinium oxide nanobars were obtained by thermal decomposition of gadolinium oxalate, which was synthesized by the chemical precipitation method along with glycerol. The functional group analysis and formation of gadolinium oxide from gadolinium oxalate were characterized by the Fourier transform infrared spectroscopy and thermo gravimetric analyzer. The crystal structure, average crystallite size, and lattice parameter were analyzed by X-ray diffraction technique. Moreover, Raman shifts, elemental composition and morphology of the gadolinium oxide was widely investigated by the laser Raman microscope, X-ray photoelectron spectroscopy, FE-SEM-EDAX and HR-TEM, respectively. Furthermore, the optical properties like band gap, absorbance measurement of the gadolinium oxide were extensively examined. In addition, the paramagnetic property of gadolinium oxide nanobars was explored by the vibrating sample magnetometer.

36 MATERIALS SCIENCE↗

DOE OSTI2013

Bifunction in Er{sup 3+}/Yb{sup 3+} co-doped BaTi{sub 2}O{sub 5}–Gd{sub 2}O{sub 3} glasses prepared by aerodynamic levitation method

Graphical abstract: - Highlights: • Novel BaTi{sub 2}O{sub 5}–Gd{sub 2}O{sub 3} based glasses have been prepared by aerodynamic levitation. • The obtained glasses show high thermal stability with T{sub g} = 763.3 °C. • Er{sup 3+}/Yb{sup 3+} co-doped glasses show strong upconversion based on a two-photon process. • Red emission is stronger than green emissions for EBT by high Yb{sup 3+} concentration. • Magnetic ions are paramagnetic and the distribution is homogeneous in the glasses. - Abstract: Novel Er{sup 3+}/Yb{sup 3+} co-doped BaTi{sub 2}O{sub 5}–Gd{sub 2}O{sub 3} spherical glasses have been fabricated by aerodynamic levitation method. The thermal stability, upconversion luminescence, and magnetic properties of the present glass have been studied. The glasses show high thermal stability with 763.3 °C of the onset temperature of the glass transition. Red and green emissions centered at 671 nm, 548 nm and 535 nm are obtained at 980 nm excitation. The upconversion is based on a two-photon process by energy transfer, excited-state absorption, and energy back transfer. Yb{sup 3+} ions are more than Er{sup 3+} ions in the glass, resulting in efficient energy back transfer from Er{sup 3+} to Yb{sup 3+}. So the red emission is stronger than the green emissions. Magnetization curves indicate that magnetic rare earth ions are paramagnetic and the distribution is homogeneous and random in the glass matrix. Aerodynamic levitation method is an efficient way to prepare glasses with homogeneous rare earth ions.

36 MATERIALS SCIENCE↗

DOE OSTI2014

Synthesis, properties and phase transitions of pyrochlore- and fluorite-like Ln{sub 2}RMO{sub 7} (Ln = Sm, Ho; R = Lu, Sc; M = Nb, Ta)

Graphical abstract: Temperature dependences of bulk conductivity for Sm{sub 2}ScTaO{sub 7} pyrochlore prepared at (1) 1400 °C, 20 h; and (2) 1200 °C, 40 h. - Highlights: • The phase formation of Ln{sub 2}RMO{sub 7} (Ln = Sm, Ho; R = Lu, Sc; M = Nb, Ta) at 1200–1600 °C. • The bulk conductivity and magnetic susceptibility were measured. • The bulk conductivity of Sm{sub 2}ScTaO{sub 7} has oxygen ion type at T ≥ 750 °C. • The first-order structural phase transition was observed in Sm{sub 2}ScTaO{sub 7} at ∼650–700 °C. • This phase transformation is not typical for defect fluorites. - Abstract: We have studied the new compounds with fluorite-like (Ho{sub 2}RNbO{sub 7} (R = Lu, Sc)) and pyrochlore-like (Sm{sub 2}ScTaO{sub 7}) structure as potential oxide ion conductors. The phase formation process (from 1200 to 1600 °C) and physical properties (electrical, thermo mechanical, and magnetic) for these compounds were investigated. Among the niobate materials the highest bulk conductivity is offered by the fluorite-like Ho{sub 2}ScNbO{sub 7} synthesized at 1600 °C: 3.8 × 10{sup −5} S/cm at 750 °C, whereas in Sm system the highest bulk conductivity, 7.3 × 10{sup −6} S/cm at 750 °C, is offered by the pyrochlore Sm{sub 2}ScTaO{sub 7} synthesized at 1400 °C. In Sm{sub 2}ScTaO{sub 7} pyrochlore we have observed the first-order phase transformation at ∼650–700 °C is related to rearrangement process in the oxygen sublattice of the pyrochlore structure containing B-site cations in different valence state and actually is absent in the defect fluorites. The two holmium niobates show Curie–Weiss paramagnetic behavior, with the prevalence of antiferromagnetic coupling. The magnetic susceptibility of Sm{sub 2}ScTaO{sub 7} is a weak function of temperature, corresponding to Van Vleck paramagnetism.

36 MATERIALS SCIENCE↗

DOE OSTI2014

Electron spin resonance study of the La{sub 0.8}Sr{sub 0.2}MnO{sub 3} nanoparticle-decorated carbon nanotubes

Graphical abstract: Inverse spin susceptibilities obtained by integration of the distinct ESR line components of the LSMO-CNTs system as a function of temperature. - Highlights: • Spin/charge dynamics in La{sub 0.8}Sr{sub 0.2}MnO{sub 3}-decorated CNTs studied by EPR. • One spin species revealed only paramagnetic–superparamagnetic phase transition. • Another spin species manifested reflected weak localization of spin/charge carriers. • Spins participating in the magnetic phase transition and the itinerant spins well separated by EPR. - Abstract: We have studied La{sub 0.8}Sr{sub 0.2}MnO{sub 3} (LSMO) nanoparticle-decorated carbon nanotubes (CNTs) by means of the electron spin resonance (ESR) spectroscopy in view of our previous work on the magnetic and electrical properties of the system. One of the line components of the ESR spectrum reflected a paramagnetic–superparamagnetic phase transition at T{sub SP}∼200 K, which is accompanied by a concomitant metal–insulator transition (MIT) associated with charge transport taking place through the CNTs network triggered by the LSMO nanoparticles. On the other hand, another ESR line component revealed anomalies at T{sub WL}∼170 K as well, attributable to a 2D weak localization effect of the spin/charge carriers. Thus, magnetic interactions and dynamics of the distinct spin species were sensitively reflected in the LSMO-CNTs system.

36 MATERIALS SCIENCE↗

DOE OSTI2015

Incorporation of chromium into TiO{sub 2} nanopowders

Highlights: • Nanopowders of TiO{sub 2}:Cr with different amount of Cr dopant were obtained by flame spray synthesis, FSS. • Increase in the optical absorption and a shift of the absorption edge were observed upon Cr doping. • HERFD-XANES measurements indicated that the average valence state of titanium ions was preserved. • Increasing magnetic susceptibility of a paramagnetic character was observed upon Cr doping. - Abstract: The paper reports on the results of a study of optical, electronic and magnetic properties of TiO{sub 2} nanopowders doped with Cr ions. Diffused reflectance spectra reveal an increase in the optical absorption and a shift of the absorption edge towards lower energies upon Cr doping. Direct information on the Ti electronic state and the symmetry of its nearest environment is obtained from XANES Ti K-edge spectra. Magnetic behaviour is probed by means of the temperature dependence of DC magnetic susceptibility. Increasing magnetic susceptibility of a paramagnetic character is observed upon increasing chromium doping. The Curie constant of TiO{sub 2}:10 at.% Cr sample (0.12 emu K/mol Oe) is lower than that expected for Cr{sup 3+} (0.1875 emu K/mol Oe) possibly due to the appearance of Cr{sup 4+} or the presence of the orbital contribution to the magnetic moment.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2015

Hyperfine and magnetic properties of a Y{sub x}La{sub 1−x}FeO{sub 3} series (0 ≤ x ≤ 1)

Highlights: • Y{sub x}La{sub 1−x}FeO{sub 3} (0 ≤ x ≤ 1) was synthesized by mechanochemistry. • Two magnetic contributions were identified in the series. • A paramagnetic state is associated with a fraction of the smallest particles. • A ferromagnetic state is attributed to the larger particles. • Annealing of samples favored the formation of Y{sub 3}Fe{sub 5}O{sub 12} impurities. - Abstract: A series of orthoferrites Y{sub x}La{sub 1−x}FeO{sub 3} in the entire range of composition was synthesized at room temperature by mechanochemical activation of oxide mixtures. Phase composition, structure and microstructure of the obtained powder materials were characterized by X-ray diffraction and field-emission scanning electron microscopy. Hyperfine interactions and magnetic properties were determined by Mössbauer spectroscopy, SQUID and vibrating sample magnetometry. Two magnetic contributions could be identified in the series of materials: a paramagnetic state, associated with a fraction of the smallest particles and a ferromagnetic state, attributed to the larger particles. The results showed that the relative proportion of both contributions is very dependent on x, the Y content of samples. From M vs T measurements, it was possible to estimate the blocking temperature distribution for the end members of the series. Annealing of samples produced the elimination of the superparamagnetic behavior and the formation of Y{sub 3}Fe{sub 5}O{sub 12} impurities.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2015

Effect of oxygen content on transport and magnetic properties of PrBaCo{sub 2}O{sub 5.50+δ}

Samples of PrBaCo{sub 2}O{sub 5.50+δ} (δ = −0.15–0.14), synthesized by solid-state reactions, were investigated to ascertain oxygen compositional effects on transport/magnetic properties. Resistivity decreases with increasing oxygen content, indicative of p-type conduction. A metal-insulator transition was observed at 330 K only for sample PrBaCo{sub 2}O{sub 5.52}, coinciding with phase transition and spin-state transition of Co{sup 3+}. When δ deviates from zero, samples show insulator–insulator transitions, although for sample δ = 0.14, no transition occurs but only semi-conductive behavior appears. Electronic transport is governed by the hopping mechanism at lower temperatures and thermal activation at higher temperatures. All samples underwent paramagnetic–ferromagnetic–antiferromagnetic transitions, except PrBaCo{sub 2}O{sub 5.64}, which only went through a paramagnetic–ferromagnetic transition. The ferromagnetic state for δ < 0 originates with the Co{sup 3+}/Co{sup 2+} super-exchange interaction; for δ > 0, it stems from the Co{sup 3+}/Co{sup 4+} double exchange interaction.

36 MATERIALS SCIENCE↗

DOE OSTI2016

Zn{sub 1−x}Co{sub x}WO{sub 4} (0 ≤ x ≤ 1) full range solid solution: Structure, optical properties, and magnetism

Graphical abstract: The continuous modulation on crystal structure and band gap is achieved in the Zn{sub 1−x}Co{sub x}WO{sub 4} (0 ≤ x ≤ 1) full range solid solution. - Highlights: • Zn{sub 1−x}Co{sub x}WO{sub 4} (0 ≤ x ≤ 1) solid solution was synthesized by a hydrothermal method. • They all present a single-phase in the wolframite structure with space group P2/c. • The continuous tenability in band gap was achieved in Zn{sub 1−x}Co{sub x}WO{sub 4} (0 ≤ x ≤ 1). • CoWO{sub 4} and Zn{sub 0.5}Co{sub 0.5}WO{sub 4} are antiferromagnetic and paramagnetic, respectively. - Abstract: A novel full-range solid-solution Zn{sub 1−x}Co{sub x}WO{sub 4} (0 ≤ x ≤ 1) was successfully developed via a facile one-pot hydrothermal route. The phase structure and microstructure were characterized by X-ray diffraction (XRD), Fourier-transform infrared (FTIR) spectra and scanning electron microscopy (SEM). The Zn{sub 1−x}Co{sub x}WO{sub 4} solid solution possesses similar wolframite crystal structure with the same space group P2/c. Diffuse reflection spectroscopy (DRS) measurements on Zn{sub 1−x}Co{sub x}WO{sub 4} (0 ≤ x ≤ 1) demonstrated that the optical band gap can be continuously tuned from 3.56 eV to 2.61 eV for direct transition and 1.87 eV for indirect transition, respectively, with increasing x from 0 to 1. Magnetic susceptibility measurements reveal that CoWO{sub 4} has an antiferromagnetic transition at T{sub N} = 42 K, whereas Zn{sub 0.5}Co{sub 0.5}WO{sub 4} exhibits paramagnetic behavior. Moreover, CoWO{sub 4} and Zn{sub 0.5}Co{sub 0.5}WO{sub 4} obey the Curie–Weiss law from 200 k down to 50 K, and their effective magnetic moments were determined.

36 MATERIALS SCIENCE↗

DOE OSTI2018

Structural, electronic, magnetic, and magnetocaloric properties in metallic antiperovskite compound Mn3GaC

Highlights: • We have studied the magnetocaloric effect of the metallic antiperovskite compound Mn{sub 3}GaC. • We used the ab-initio calculations, the Monte Carlo simulations and mean field theory. • A second-order ferromagnetic-paramagnetic phase transition about T{sub C} ∼ 249 K. • The magnetic moment and the exchange coupling interactions are calculated. - Abstract: The structural, electronic, magnetic, and magnetocaloric properties of the metallic antiperovskite compound Mn{sub 3}GaC were investigated using several theoretical methods such as: First principle calculations, Monte Carlo simulations and mean field theory. The metallic antiperovskite compound Mn{sub 3}GaC exhibits a second-order ferromagnetic-paramagnetic phase transition around T{sub C} = 249 K. Using the first principle calculations, the magnetic moment and the exchange coupling interactions values are 1.37 μ{sub B} and J{sub 1} = 35.78meV, J{sub 2} = 40.16meV, respectively. The total magnetization, the susceptibility and the specific heat of this compound are calculated. The critical temperature obtained is in good agreement with the experimental results. Obviously, the large MCE with no hysteresis loss is obtained around T{sub C}. The maximum values of the magnetic entropy change (ΔS{sub mag}), adiabatic temperature change (ΔT{sub ad}) and the relative cooling power (RCP) are 13.41 J/kg.K, 15.96 K, 748 J/kg respectively, under applied an external magnetic field of h = 5.0 T.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2018

Wet chemical synthesis of ZnO-CdS composites and their photocatalytic activity

Highlights: • ZnO-CdS composites were synthesized by wet chemical method. • TEM, correlated SAED pattern, XRD, and SEM confirmed the structure of composites. • CdS amount added during composites synthesis influences their morphologies. • RhB degradation efficiency is higher for composites than that of pristine ZnO, depending on the catalyst morphology. - Abstract: The present study is focused on the wet chemical synthesis and the characterization of ZnO-CdS composites. The X-ray diffraction shows that the composites contain ZnO in hexagonal wurtzite structure and CdS in cubic phase. The scanning/transmission electron microscopy images reveal flower-like structures with different sizes depending on the CdS content. The optical investigations on composites reveal that the reflectance spectra disclose two thresholds of ∼370 nm and ∼460 nm associated with the ZnO and CdS, respectively. The photocatalytic activity measurements evidenced that the degradation efficiency of RhB in the presence of composites is higher comparatively with pristine ZnO, depending on the catalyst morphology, which varies with CdS content and the pH value of RhB solution. The electron paramagnetic resonance revealed the presence of the paramagnetic point defects in the samples. Thus, the wet chemical approaches are suitable for a large scale production of such ZnO-CdS composites having enhanced photocatalytic activity.

36 MATERIALS SCIENCE↗

DOE OSTI2018

Morphologies and magnetism of AxB1-xFe2O4 self-assembled nanospheres

Highlights: • A modified solvothermal method are successfully applied to prepare bimetallic ferrite microspheres. • The replaced ions coexist in same spinel lattice and cause its distortion. • The morphologies and magnetic properties are affected by type and content of ions. • As-prepared samples belong to paramagnetic materials with low coercivity. - Abstract: A series of A{sub x}B{sub 1-x}Fe{sub 2}O{sub 4} (x = 0.05–0.50) (A, B as Zn{sup 2+}, Ni{sup 2+}, Co{sup 2+}) micro-nanospheres were prepared using a facile one-pot solvothermal method. All products are spinel structures with grain sizes of around 11–15 nm as characterised by using XRD. SEM and TEM images show that Ni{sub x}Zn{sub 1-x}Fe{sub 2}O{sub 4} (x = 0.05–0.50) are microspheres self-assembled by nanoparticles with an average diameter of 200–300 nm, but the sizes of Ni{sub x}Co{sub 1-x}FeO{sub 4} (x = 0.10–0.50) and Zn{sub x}Co{sub 1-x}Fe{sub 2}O{sub 4} (x = 0.10–0.50) micro-nanospheres increase from 20 nm to 200 nm with increasing amounts of Ni{sup 2+} and Zn{sup 2+}. As-prepared A{sub x}B{sub 1-x}Fe{sub 2}O{sub 4} samples are paramagnetic materials with coercivities of no more than 177.5 Oe. The morphologies and magnetism of A{sub x}B{sub 1-x}Fe{sub 2}O{sub 4} could be adjusted by changing the amount of A{sup 2+} and B{sup 2+}.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2018

The synthesis of CuO and NiO nanoparticles by facile thermal decomposition of metal-Schiff base complexes and an examination of their electric, thermoelectric and magnetic Properties

Highlights: • Thermal decomposition of Schiff base complexes provides a convenient and effective pathway to fabricate CuO and NiO NPs. • The electrical conduction in CuO NPs and NiO NPs is governed by intrinsic band-to-band type and large polarons conduction mechanism, respectively. • The thermoelectric measurements confirm that the NPs are P-type degenerate semiconductors. • The NPs show weak ferromagnetic ordering at room temperature and antiferromagnetic to paramagnetic transition with high dipolar interaction. - Abstract: In this study, CuO and NiO NPs have been synthesized by facile thermal decomposition of Schiff base complexes and their physical properties have been examined. The synthesized CuO and NiO NPs are crystallized in polycrystalline monoclinic and cubic structures with average particle size 17 ± 0.4 and 62 ± 1 nm, respectively. The electrical conductivity measurements confirm that the conduction in the CuO NPs is a band-to-band type while the conduction in the NiO NPs is governed by the large polaron conduction mechanism. The thermoelectric measurements confirm that the CuO and NiO NPs are P-type degenerate semiconductors with room temperature Seebeck coefficients equal to 89.9 and 12.1 mV/K, respectively. The magnetic measurements exhibit that the NPs have weak ferromagnetic ordering and antiferromagnetic to paramagnetic transition with high dipolar interaction.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2022

Impact of ferromagnetic electrode length and thickness on Magnetic Tunnel Junction-Based Molecular Spintronic Devices (MTJMSD)

A knowledge gap exists about the impact of variation in length and thickness of ferromagnetic(FM) electrodes on molecular spintronics devices’ ability to manifest molecular coupling impact. Magnetic Tunnel Junction-Based Molecular Spintronic Devices (MTJMSDs) are potential candidates for inventing highly correlated materials and devices and investigating the fundamental science of organic spintronics. This paper reports our experi- mental observations providing the dramatic impact of variation in ferromagnetic electrode length and thickness on paramagnetic molecule-based MTJMSD. Room temperature transport studies were performed to investigate the effect of FM electrode thickness. On the other hand, magnetic force microscopy measurements were con- ducted to understand the effect of FM electrode length extending beyond the molecular junction area, i.e., the site where paramagnetic molecules bridged between two FM. In the strong molecular coupling regime, transport study suggested thickness variation caused ~1000 to million-fold differences in junction conductivity. MFM study revealed near-zero magnetic contrast for pillar-shaped MTJMSD without any extended FM electrode. However, MFM images showed a multitude of microscopic magnetic phases on cross junction shaped MTJMSD where FM electrodes extended beyond the junction area. To understand the intriguing experimental results, we conducted an in-depth theoretical study using Monte Carlo Simulation (MCS) approach. MCS study utilized a Heisenberg atomic model of cross junction shaped MTJMSD to gain insights about room temperature transport and MFM experimental observations of microscopic MTJMSD. To make this study applicable for a wide variety of MTJMSDs, we systematically studied the effect of variation in molecular coupling strength between magnetic molecules and ferromagnetic (FM) electrodes of various dimensions. Here, our theoretical results suggest 25 atoms thick FM electrode show very weak molecular coupling impact and of the same order of experimentally studied FM electrode dimensions showing weak effect. Also, MCS results agree with experimentally observed multiple magnetic phases on lengthy FM electrodes of an MTJMSD.

42 ENGINEERING↗

DOE OSTI2017

Correlating Local Compositions and Structures with the Macroscopic Optical Properties of Ce 3+ -Doped CaSc 2 O 4 , an Efficient Green-Emitting Phosphor

Calcium scandate (CaSc 2 O 4 ) substituted with small amounts (<1%) of Ce 3+ is a recently discovered bright-green-emitting phosphor with favorable light absorption and emission properties and robust temperature stability that make it well-suited for solid-state white-lighting applications. Combined analyses of scattering, solid-state nuclear magnetic resonance (NMR), electron paramagnetic resonance (EPR), and photoluminescence measurements establish the compositional and structural origins of the macroscopic optical properties of this phosphor material. Simultaneous refinements of synchrotron X-ray and neutron diffraction data of Ce 3+ -doped CaSc 2 O 4 enable the average crystal structure to be determined, which is shown to correspond to an exceedingly rigid host structure, as corroborated by density functional theory (DFT) calculations. Such structural rigidity leads to high quantum efficiency, which is optimized by the substitution of as little as 0.5 mol % of Ce 3+ for Ca 2+ ions, with higher extents of Ce 3+ substitution leading to decreased photoluminescent quantum yields. Solid-state 43 Ca and 45 Sc magic-angle spinning (MAS) NMR spectra are sensitive to the effects of the paramagnetic Ce 3+ dopant ions on nearby atoms in the host structure and yield evidence for local structural distortions. EPR measurements provide direct insights on structures of the Ce 3+ ions, as a function of Ce 3+ substitution. The combined scattering and spectroscopic analyses yield detailed new understanding of the local and long-range structures of Ce 3+ -doped CaSc 2 O 4 , which account for the sensitive composition-dependent optical properties of this important phosphor material.

36 MATERIALS SCIENCE↗