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DOE OSTI2018

Electronic, Magnetic and Optical Properties of TM (Ti, V, Cr, Mn and Co)-Doped Rare-Earth Nitride GdN: First-Principles Theory

The half-metallic ferromagnetic behavior of rare-earth nitride Gd{sub 0.95} TM{sub 0.05}N (TM = Ti, V, Cr, Mn and Co), based on diluted magnetic semiconductors (DMSs), is investigated using the Korringa–Kohn–Rostoker (KKR) method combined with the coherent potential approximation (CPA) within a framework of density functional theory (DFT). The energy difference between the ferromagnetic and disorder local moment states has been evaluated. The exchange interactions obtained from first-principles calculations resulted in ferromagnetic states with Curie temperatures within the ambient conditions. Moreover, the optical absorption spectra obtained by ab initio calculations confirm the ferromagnetic stability based on the charge state of magnetic impurities.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

An Investigation on the Optical Band Gap and Ac Conductivity of Mn-Zn Nanoferrites

In this paper, the behaviour of the optical band gap and ac conductivity of Mn-Zn nanoferrites with the variation of the Zn concentration is reported. It was observed that in spite of a slight increase in the optical band gap, ac conductivity increases with the increase in Zn concentration. The observed behaviour has been explained in terms of the dominating factor which plays a key role in determining its properties. Optical band gap has a strong dependence on the crystallite size while the ac conductivity depends on the availability of the charge carriers for conduction and applied frequency. With the variation in Zn concentration, the above-mentioned important factors change which affect both the properties. A comparative examination of the optical band gap and ac conductivity of the prepared samples clearly gives support to the hopping of the charge carriers as the conduction mechanism in ferrites.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Search for New Half-Metallic Ferromagnets in Quaternary Diamond-Like Compounds I–II{sub 2}–III–VI{sub 4} and I{sub 2}–II–IV–VI{sub 4} (I = Cu; II = Mn, Fe, Co; III = In; IV = Ge, Sn; VI = S, Se, Te)

The structural, electronic, and magnetic properties I–II{sub 2}–III–VI{sub 4} and I{sub 2}–II–IV–VI{sub 4} are investigated firstly by using the first-principles calculations. The investigation was done using the ab initio full-potential linearized augmented plane wave (FPLAPW) method where the exchange–correlation potential was calculated with the frame of GGA and GGA+U. The theoretically predicted lattice parameters for I–II{sub 2}–III–VI{sub 4} and I{sub 2}–II–IV–VI{sub 4} alloys are in good agreement with existing experimental measurements. The possibility of half-metallic ferromagnetism in I–II{sub 2}–III–VI{sub 4} and I{sub 2}–II–IV–VI{sub 4} (I = Cu; II = Mn, Fe, Co; III = In; IV = Ge, Sn; VI = S, Se, Te) was analyzed by electronic band structure and density of states calculations. We found that Cu{sub 2}CoGeS{sub 4}, Cu{sub 2}FeGeS{sub 4}, Cu{sub 2}FeSnS{sub 4}, and CuMn{sub 2}InSe{sub 4} compounds exhibit a complete half-metallic characteristic with a total spin moment of 3.00, 4.00, 4.00, and 10.00 μ{sub B} and direct band gap of (Eg ↑ = 0.63 eV), (Eg ↑ = 0.90 eV), (Eg ↑ = 0.31 eV), and (Eg ↓ = 1.10 eV), respectively. These results may be of interest for spintronic applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Structural and Magnetic Properties of Fe-Doped Mn{sub 2}O{sub 3} Orthorhombic Bixbyite

There is renewed interest in non-perovskite AB O{sub 3}-type compounds owing to various functional properties such as catalysts, cathode material, and luminescence. The bixbyite compounds have been the subject of intense study in the recent literature owing to their fascinating structural and magnetic properties. In the present work, we have prepared a Fe-doped Mn{sub 2}O{sub 3} bixbyite compound by a mechanochemical synthesis method and studied structural and magnetic properties. The compound is found to be orthorhombic at room temperature and exhibits two antiferromagnetic transitions at 80 and 30 K. Signatures of strong magnetic frustration coexisting with the long-range magnetic order are observed in this sample from the magnetization measurements. The results of our preliminary studies are presented here in light of the current interest in search for novel physical properties in non-perovskite AB O{sub 3} compounds.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

AFe{sub 2}O{sub 4}/(Pb{sub 0.80}Sr{sub 0.20})TiO{sub 3} (A = Mn, Ni and Co): a New Room-Temperature Magnetoelectric Multiferroic Bi-layered Composite Films

The room temperature and magnetic field-dependent dielectric, impedance and magnetoelectric (ME) coupling effect of polycrystalline AFe{sub 2}O{sub 4}/(Pb{sub 0.80}Sr{sub 0.20})TiO{sub 3} (A = Mn, Ni and Co) bi-layered composite films have been investigated. The structural and microstructural analyses using the X-ray diffraction (XRD), atomic force microscopy (AFM) and scanning electron microscopy (SEM) reveal the presence of homogenous growth of both tetragonal and spinel phases without any extra phase and diffusion in the AFO/PST20 bi-layered composite films. Our results show that all composite films exhibit ferroelectric as well as considerable magnetic, indicating magnetoelectric coupling effect. Our results show that the dielectric and impedance properties of AFO/PST20 bi-layered composite films can be manipulated by the magnetic field at room temperature, also indicating the existence of magnetoelectric coupling. The impedance (Z{sup ′} and Z{sup ″}) Nyquist plots show distinct electrical responses with the magnetic field. The maximum magnetoelectric coefficient (α) is found to be α{sub ME}∼ 239 and ∼ 195 mV/cm/Oe for the MFO/PST20 and CFO/PST20 bi-layered composite films, respectively. The above results show that the AFO/PST20 bi-layered composite films are room-temperature multiferroic material that can be potentially used in magnetoelectric devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Synthesis and Magnetic Properties of New Pyrochlore Fe{sub 2}Mn{sub 2}O{sub 7} Compound

The compound Fe{sub 2}Mn{sub 2}O{sub 7} was prepared using ceramic method Fe{sub 2}O{sub 3} and MnO{sub 2} as a precursor. It was crystallized in pyrochlore oxides type monoclinic structure in the P2/M space group. Concerning the magnetic study, they showed that the compound undergoes a ferromagnetic (FM) transition near 68 K. As for the Arrott’s plots, they revealed a second-order phase transition. The variation of the applied magnetic field revealed a magnetocaloric effect that is manifested by a maximum variation of the magnetic entropy of 1 J/kgK for a field change of 5 T, with a cooling power of 63J/kg.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Surface Superconductivity in Ni{sub 50}Mn{sub 36}Sn{sub 14} Heusler Alloy

The changes in the magnetizations of Ni{sub 50}Mn{sub 36}Sn{sub 14} Heusler alloy (L{sub 21}-NiMnSn-HA) with an antiferromagnetic interfacial exchange coupling have been investigated by using the effective field theory as a function of temperature and external magnetic field. It is shown that the Ni component is antiferromagnetic and its other components are ferromagnetic while the L{sub 21}-NiMnSn-HA has a ferrimagnetic ordering below T{sub C}. And, they are paramagnetic above T{sub C}. The L{sub 21}-NiMnSn-HA and its Ni component have the triple hysteresis loops below T* and the other components have only single hysteresis loop below T{sub C}. It is found that they exhibit type II/1 superconductivity at higher external magnetic field below T* and type II/2 superconductivity at lower external magnetic field above T*. Moreover, it is suggested that the surface superconductivity emerges below the conversion temperature of T{sup ∗}≈ 0.74 and can be associated with the triple hysteresis loops which occur in the systems with an antiferromagnetic interfacial exchange coupling. And, the vortex state terminates at T{sub V} ≈ 4.37 for the Ni component of the L{sub 21}-NiMnSn-HA. The H{sub C}-T phase diagrams of the L{sub 21}-NiMnSn-HA and its Ni component are in qualitatively good agreement with the experimental and theoretical findings.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

The Theoretical Investigation of Electronic, Magnetic, and Thermoelectric Behavior of LiZ{sub 2}O{sub 4} (Z = Mn, Fe, Co, and Ni) by Modified Becke and Johnson Approach

Magnetic spinel oxides LiZ{sub 2}O{sub 4} (Z = Mn, Fe, Co, and Ni) have recently appealed the scientific community due to their interesting magnetic and thermoelectric applications. In the current article, the electronic, magnetic, and thermoelectric properties of LZO have been elaborated using density functional theory-based Wien2k code. The band structures and total density of states ensure the half metallic ferromagnetic (HMF) nature of the studied compounds. Furthermore, the magnetism is discussed in detail using crystal field, John-Teller, and exchange energies involved in the system and spin density. Finally, electrical conductivity, thermal conductivity, power factor, Seebeck coefficient, and thermal efficiency computed by using BoltztraP code suggest these compounds for thermoelectric device fabrications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Magnetocaloric Effect in La{sub 0.67}Ba{sub 0.33}Mn{sub 0.95}Ni{sub 0.05}O{sub 3} Manganite Near Room Temperature

We report the structural, magnetic, and magnetocaloric properties of La{sub 0.67}Ba{sub 0.33}Mn{sub 0.95}Ni{sub 0.05}O{sub 3} (LBMNO) manganite, synthesized by sol-gel method. X-ray diffraction (XRD) analysis using Rietveld refinement showed that this sample crystallizes in the rhombohedral structure with R 3-bar c space group. Fourier transform infrared spectroscopy (FTIR) and scanning electron microscopy (SEM) analysis were used to confirm the structure formation of the LBMNO material. The temperature dependent magnetization data revealed a transition from ferromagnetic (FM) to paramagnetic (PM) phase at T{sub C}= 308 K. Using Arrott plots, it was found that the transition is of a second order. From the measured magnetization data as a function of magnetic applied field, the magnetic entropy change (−ΔS{sub M}) and the relative cooling power RCP have been determined. In the vicinity of T{sub C} (−ΔS{sub M}) reached a maximum value of 2.15 J kg{sup − 1} K{sup − 1} and a large RCP value of about 299 J kg{sup − 1} under 5 T{sup − 1}. This magnetocaloric effect has been analyzed by considering the Landau theory of magnetic phase transition. Consequently, our sample can be considered a promising material in room-temperature magnetic refrigeration.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Complicated Magnetic Phases and Presence of Exchange Bias in Off-Stoichiometric Mn{sub 50}Ni{sub 25 + x}In{sub 25−x} Heusler Alloys

The martensitic transformation (MT), magnetic phases, and exchange bias (EB) effect in Mn{sub 50}Ni{sub 25 + x}In{sub 25−x} (x = 14.5∼18) Heusler alloys have been investigated. The MT and magnetic state can be tuned significantly by modifying the Ni/In ratio, while the Curie temperature (T{sub C}) remains almost unchanged. With increase of the Ni/In ratio, the ferromagnetic components in the studied samples decrease continuously, while the antiferromagnetic components increase and it therefore enhances the exchange interaction as well. All of the samples exhibit negative horizontally shifted loops after field-cooled procedure. In addition, the samples with the compositional range of 15 ≤ x ≤ 16 also present the EB effect in zero field-cooled condition. To evaluate the causes of this scenario, EB field and coercive field as a function of temperature and cooling field have been investigated. The experimental results imply that the spin reconfiguration of superspin glass (SSG) clusters and the competition between antiferromagnetic and ferromagnetic interactions can account for the behavior of EB effect.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Mössbauer, Magnetization and Structure Characterizations of the Annealed Sr{sub 1/3}Mn{sub 1/3}Co{sub 1/3}Fe{sub 2}O{sub 4} Ferrite Nanoparticles

Sr{sub 1/3}Mn{sub 1/3}Co{sub 1/3}Fe{sub 2}O{sub 4} ferrite nanoparticles were synthesized by glycol thermal technique. The structure and morphology of the Nano ferrites were studied by X-ray powder diffraction, Fourier transform infrared FTIR, high-resolution scanning electron microscopy, and high-resolution transmission electron microscopy. The induced internal strains were investigated by Williamson plots. The results show mono-dispersive property of the sample and particle sizes that increase with increasing annealing temperature, T{sub A}. The magnetic hyperfine fields were found to be sensitive to T{sub A} as seen from room temperature {sup 57}Fe Mössbauer measurements. The magnetic hysteresis loops were performed in external magnetic field of up to 50 kOe. Room temperature M − H loops showed that the coercive fields increased to a maximum at T{sub A} of 500 °C and then decreased thereafter. Significant increases in coercive fields were observed at a measuring temperature of 4 K. Distortions in the hysteresis loops at 4 K were observed where thermal annealing effect appears to induce strong linear correlation between coercive fields and saturation magnetizations.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2019

Magnetic and Magnetotransport Characteristics of Cr-Substituted Ni{sub 55}Mn{sub 34}Sn{sub 11} Thin Films Grown by Magnetron Sputtering

Highly oriented Cr-substituted Ni{sub 55}Mn{sub 34}Sn{sub 11} Heusler thin films having thickness ~ 400 nm were deposited by Ultrahigh vacuum dc magnetron sputtering on MgO (100) substrates. At room temperature, the films exhibit a mixture of dominant L2{sub 1} cubic austenite phase, as revealed by the intense (002) and (004) peaks, along with small fraction of the orthorhombic–martensitic phase. Surface morphology of the thin films showed distribution of Cr-rich and Cr-deficit regions together with patterned and aligned magnetic domains, thus bringing out the inherent room temperature ferromagnetism of the film. At temperatures above the Curie temperature, T{sub C} ~ 321 K, the magnetic behaviour of the films is seen to follow the Curie law rather than the Curie–Weiss law. Ferromagnetic to antiferromagnetic transition appears at T{sub N} ~ 247 K, which gives rise to exchange bias at low temperatures due to the coexistence of the two magnetic orders. This phase coexistence also leads to the formation of a spin glass state deep into the martensitic region. The film exhibits metal-like nature at high temperature and semiconductor-like behaviour with the lowering of temperature. A reentrant metallic state is observed at T ≤ 38 K during cooling that persists up to ≤ 62 K in warming cycle. The hysteresis in the ρ–T curve spread over a very wide temperature range confirms the magnetic phase coexistence in the martensitic state in the present thin films. The magnetoresistance (MR) first increases (2.4% at 300 K and H = 50 kOe) with temperature and maximizes to around ~ 3.25% at T = 150 K and then starts decreasing. Its value in the glassy state is very small. This shows that a magnetic liquid like state is more conducive to larger MR.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Electrical and Thermal Conductivity of Solid Solution Sn{sub 1–x}Mn{sub x}Te (0 ≥ x ≥ 0.04)

Electrical and thermal properties of the Sn{sub 1–x}Mn{sub x}Te single crystals (0 ≥ x ≥ 0.04) with contacts of eutectic alloy 57Bi + 43Sn (in mass%) are investigated at temperatures from 77 to 300 K. Experimental results show that this alloy with specified single crystals forms ohmic contact with a sufficiently low contact resistance. The electronic thermal conductivity in some samples reaches about 50% of the total thermal conductivity, and structural defects contribute significantly to the thermal resistance of the crystals.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Stabilization of Catalytically Active Surface Defects on Ga-doped La–Sr–Mn Perovskites for Improved Solar Thermochemical Generation of Hydrogen

Solar thermochemical hydrogen (STCH) production from water splitting typically requires performing redox cycles at temperatures above 1200 °C to reduce and re-oxidize the bulk of a reversible material. Bulk processes such as oxygen vacancy formation and oxygen diffusion energies dictate the viability of a material for STCH. The surface plays an important role in the formation and destruction of vacancies and interacts with gas phase water and surface adsorbed species. These surface processes can lead to surface reconfigurations and even the formation of surface phases with stoichiometry and oxygen content very different from the bulk composition. Understanding in-situ the surface chemical state and its evolution under water splitting is important to design nonstoichiometric oxides capable of longer-lasting STCH generation at lower temperatures. In this work, we describe the water splitting active defect sites in LSM ((La 0.65 Sr 0.35 ) 0.95 MnO 3–δ ) and Ga-doped LSM ((La 0.6 Sr 0.4 ) 0.95 (Mn 0.8 Ga 0.2 )O 3–δ ) perovskites during Operando thermochemical water splitting conditions using ambient-pressure X-ray photoelectron spectroscopy (AP-XPS) experiments at 800 °C under steam. We show that sub-stoichiometric La +3 in the oxygen-vacancy rich surface at operating conditions can be used to correlate surface water splitting activity and the creation of surface hydroxide intermediates. The addition of Ga in LSM is shown to drastically stabilize the surface chemical composition by preventing Sr segregation and stabilizing catalytically active surface defects that promote the binding of adsorbed hydroxides. Here, we use Operando AP-XPS quantification of metastable surface hydroxide intermediates (La(OH) 3 ) to determine the amount of catalytically active surface sites in LSM (2.9%) and in LSMG (7.8–8.1%, depending on the bulk oxidation state).

08 HYDROGEN↗
DOE OSTI2017

Disintegration of Meatball Electrodes for LiNi x Mn y Co z O 2 Cathode Materials

Mechanical degradation of Li-ion batteries caused by the repetitive swelling and shrinking of electrodes upon electrochemical cycles is now well recognized. Structural disintegration of the state-of-art cathode materials of a hierarchical structure is relatively less studied. In this paper, we track the microstructural evolution of different marked regimes in LiNi x Mn y Co z O 2 (NMC) electrodes after lithiation cycles. Decohesion of primary particles constitutes the major mechanical degradation in the NMC materials, which results in the loss of connectivity of the conductive network and impedance increase. We find that the structural disintegration is largely dependent on the charging rate – slow charging causes more damage, and is relatively insensitive to the cyclic voltage window. We use finite element modeling to study the evolution of Li concentration and stresses in a NMC secondary particle and employ the cohesive zone model to simulate the interfacial fracture between primary particles. Finally, we reveal that microcracks accumulate and propagate during the cyclic lithiation and delithiation at a slow charging rate.

25 ENERGY STORAGE↗
DOE OSTI2024

Variation of the Passive Film on Compositionally Concentrated Dual-Phase Al 0.3 Cr 0.5 Fe 2 Mn 0.25 Mo 0.15 Ni 1.5 Ti 0.3 and Implications for Corrosion

The passive film on a dual-phase Al 0.3 Cr 0.5 Fe 2 Mn 0.25 Mo 0.15 Ni 1.5 Ti 0.3 FCC + Heusler (L2 1 ) compositionally concentrated alloy formed during extended exposure to an applied potential in the passive range in dilute chloride solution was characterized. Each phase, with its own distinct composition of passivating elements, formed unique passive films separated by a heterophase interface. High-resolution, surface sensitive characterization enabled chemical analysis of the passive film formed over individual phases. The film formed over the L2 1 phase had a higher concentration of Al, Ni, and Ti, while the film formed over FCC phase was of similar thickness but contained comparatively higher Cr, Fe, and Mo concentrations, consistent with the differences in bulk microstructure composition. The passive film was continuous across phase boundaries and the distribution of passivating elements (Al, Cr, and Ti) indicated both phases were independently passivated. Spatially resolved analysis of the surface chemistry of the dual-phase CCA revealed that the cation with the highest composition in passive film formed on the FCC phase was Cr (52.4 at. pct) and for the L2 1 phase was Ti (53.1 at. pct) despite the bulk concentration of each element being below 20 at. pct in their respective phases. Al, Cr, and Ti were enriched in both phases within the passive film relative to their respective bulk compositions. In parallel studies, single-phase alloys with compositions representative of the FCC and L2 1 phases were synthesized to evaluate the corrosion behavior of each phase in isolation. The corrosion behavior of the dual-phase alloy showed passivity evidenced by a pitting potential of 0.615 V SCE in 0.01 M NaCl. The pitting potential and other electrochemical parameters suggested a combination of behaviors of both single-phase samples, suggesting that the global corrosion behavior may be represented by a composite theory applied to phases, their area fractions, and interphase length. However, the interphase in the dual-phase CCA was a local corrosion initiation site and may limit localized corrosion protectiveness. The alloy design implications for optimization of second phase structure and morphology are discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Characterization of Inclusion Populations in Mn-Si Deoxidized Steel

Four plant heats of Mn-Si deoxidized steel were conducted to follow the evolution of the inclusion population through ladle furnace (LF) treatment and subsequent vacuum treatment (VT). The liquid steel was sampled, and the chemical composition and size distribution of the inclusion populations were characterized. The Gumbel generalized extreme-value (GEV) and generalized Pareto (GP) distributions were used for the statistical analysis of the inclusion size distributions. The inclusions found at the beginning of the LF treatment were mostly fully liquid SiO{sub 2}-Al{sub 2}O{sub 3}-MnO inclusions, which then evolved into fully liquid SiO{sub 2}-Al{sub 2}O{sub 3}-CaO-MgO and partly liquid SiO{sub 2}-CaO-MgO-(Al{sub 2}O{sub 3}-MgO) inclusions detected at the end of the VT. The final fully liquid inclusions had a desirable chemical composition for plastic behavior in subsequent metallurgical operations. The GP distribution was found to be undesirable for statistical analysis. The GEV distribution approach led to shape parameter values different from the zero value hypothesized from the Gumbel distribution. According to the GEV approach, some of the final inclusion size distributions had statistically significant differences, whereas the Gumbel approach predicted no statistically significant differences. The heats were organized according to indicators of inclusion cleanliness and a statistical comparison of the size distributions.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Kinetic Investigations of SiMn Slags From Different Mn Sources

The kinetics of MnO and SiO 2 reduction were investigated for Silicomanganese (SiMn) slags using a Thermogravimetric analysis (TGA) between 1773 K and 1923 K (1500 °C and 1650 °C) under CO atmospheric pressure. The charge materials were based on Assmang ore and HC FeMn Slag. Rate models for MnO and SiO 2 reduction were applied to describe the metal-producing rates, as shown by the following equations: r MnO =k MnO ×A×(a MnO -((a Mn )/(K{sub T})))r SiO 2 =k SiO 2 ×A×(a SiO 2 -((a Si )/(K T ))).The results show that the choice of raw materials in the charge considerably affected the reduction rate of MnO and SiO 2 . The highest reduction rate was found to be from charges using HC FeMn slag. The difference in the driving forces was insignificant among the SiMn slags, and the similar slag viscosities could not explain the different reduction rates. Instead, the difference is attributed to small amounts of sulfur and the amount of iron in the charge. In addition, the rate models were applicable to describe the reduction of MnO and SiO 2 in SiMn slags.

36 MATERIALS SCIENCE↗