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At least 1,405 records · Page 78

Coherent magnetic nanoinclusions induce charge localization in half-Heusler alloys leading to high- T c ferromagnetism and enhanced thermoelectric performance

Performance improvement traditionally realized through a combination of power factor optimization via electronic doping and lattice thermal conductivity reduction using nanostructuring have reached their optimal limits in many leading thermoelectric materials, making further enhancement in the thermoelectric figure of merit extremely challenging. Here, a novel approach to electronic transport engineering using coherent magnetic nanoinclusions is demonstrated. It was found that the incorporation of coherent magnetic full-Heusler (FH) nanoinclusions (Ti(Ni 4/3 Fe 2/3 )Sn) into a half-Heusler (HH) matrix (Ti 0.25 Zr 0.25 Hf 0.5 NiSn 0.975 Sb 0.025 ) with optimal doping level and lattice thermal conductivity leads to high Curie temperature ferromagnetism (T c ~ 650 K) along with a large reduction in the effective carrier density within the HH matrix. It is believed that the embedded magnetic FH nanoinclusions interact with the spin of itinerant carriers, leading to charge localization and the formation of overlapping bound magnetic polarons (BMPs). This gives rise to significant enhancements of both carrier mobility and thermopower, which minimizes the reduction in the overall power factor, simultaneously with a large drop in the total thermal conductivity owing to the reduction of the electronic contribution to the thermal conductivity. Here, whe implementation of the magnetic nanoinclusions strategy in a variety of state-of-the-art thermoelectric materials could pave the way towards even larger figures of merit.

36 MATERIALS SCIENCE↗

X-ray study of ferroic octupole order producing anomalous Hall effect

Recently found anomalous Hall, Nernst, magnetooptical Kerr, and spin Hall effects in the antiferromagnets Mn 3 X (X = Sn, Ge) are attracting much attention for spintronics and energy harvesting. Since these materials are antiferromagnets, the origin of these functionalities is expected to be different from that of conventional ferromagnets. Here, we report the observation of ferroic order of magnetic octupole in Mn 3 Sn by X-ray magnetic circular dichroism, which is only predicted theoretically so far. The observed signals are clearly decoupled with the behaviors of uniform magnetization, indicating that the present X-ray magnetic circular dichroism is not arising from the conventional magnetization. We have found that the appearance of this anomalous signal coincides with the time reversal symmetry broken cluster magnetic octupole order. Our study demonstrates that the exotic material functionalities are closely related to the multipole order, which can produce unconventional cross correlation functionalities.

36 MATERIALS SCIENCE↗

Sintering of Lunar and Simulant Glass

Most oxygen-extraction techniques are temperature-dependent, with higher temperatures resulting in higher oxygen yield. An example is hydrogen reduction, in which the optimum process temperature is 1050 C. However, glass-rich lunar soil begins to show the effects of sintering at temperatures of 900 C or lower. Sintering welds particles together due to viscous relaxation of the glass in the sample. One approach to avoid problems related to sintering, such as difficulty in removing waste material from the reactor, is to keep the soil in motion. One of several methods being studied to accomplish this is fluidized-bed processing techniques, in which the grains are kept in motion by the action of flowing reductant gas. The spent material can be removed from the chamber while still fluidized, or the fluidizing motion can continue until the material has cooled below approx. 500 C. Until end-to-end prototypes are built that can remove the heated soil, the most practical option is to keep the bed fluidized while cooling the waste material. As ISRU technology advances, another option will become valuable, which is to intentionally sinter the material to a great enough extent that it becomes a brick. The free iron in lunar soil is magnetic, and ferromagnetic bricks can be manipulated by robotic systems using electromagnetic end effectors. Finally, if an electromagnetic field is applied to the soil while the brick is being formed, the brick itself will become a magnet. This property can be used to create self-aligning bricks or other building materials that do not require fasteners. Although sintering creates a challenge for early lunar surface systems, knowledge gained during prototype development will be valuable for the advanced lunar outpost.

Cooper, Bonnie L.↗

Room-temperature ferromagnetism properties of monoclinic VO{sub 2} (M1) nanobelts

Highlights: • The unusual room temperature ferromagnetism of the VO{sub 2}(M1) nanobelts is found in magnetic measurement. • The oxygen vacancies induce the change of Bader charge of V atom from +2.34 to +1.84 (V{sup +4} to V{sup +3}). • The ferromagnetic nature is a result of the oxygen vacancies based on the calculations by DFT. - Abstract: The magnetic properties of monoclinic VO{sub 2}(M1) nanobelts synthesized by the hydrothermal method are investigated. The VO{sub 2}(M1) nanobelts exhibit ferromagnetism at room temperature, which disagrees with previous literatures. The excessive oxygen vacancies induce the ferromagnetic nature of VO{sub 2}(B) nanobelts, which is attributed to the fact that the Bader charge of V atom changes from +2.34 to +1.84 (V{sup +4} to V{sup +3}) based on the calculations by using density functional theory (DFT). The calculations indicate that oxygen vacancy may induce the presence of V{sup 3+} atom, in agreement with experimental observations. The observed ferromagnetism should be a result of oxygen vacancies in VO{sub 2}(M1) nanobelts.

36 MATERIALS SCIENCE↗

Defect-band mediated ferromagnetism in Gd-doped ZnO thin films

Gd-doped ZnO thin films prepared by pulsed laser deposition with Gd concentrations varying from 0.02–0.45 atomic percent (at. %) showed deposition oxygen pressure controlled ferromagnetism. Thin films prepared with Gd dopant levels (<Gd 0.112 at. %) at low oxygen deposition pressure (<25 mTorr) were ferromagnetic at room temperature. Negative magnetoresistance, electric transport properties showed that the ferromagnetic exchange is mediated by a spin-split defect band formed due to oxygen deficiency related defect complexes. Mott's theory of variable range of hopping conduction confirms the formation of the impurity/defect band near the Fermi level.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Electrons matter in ferromagnetic criticality

When elemental iron is cooled from high temperatures, magnetic moments carried by its d-electrons begin a continuous transition to a state of parallel aligned moments below its Curie temperature TC of about 1040 K. As established in the mid-1900s, the statistical physics of this second order phase transition is universal, independent of the ordering temperature, material structure and chemical composition as well as the character of moment-bearing electrons. Finally, the thermodynamics of the phase transition is determined solely by symmetries of the transition’s order parameter – magnetization in the case of a ferromagnet.

36 MATERIALS SCIENCE↗

Half metallic ferromagnetism in alkali metal nitrides MN (M = Rb, Cs): A first principles study

The structural, electronic and elastic properties of two alkali metal nitrides (MN: M= Rb, Cs) are investigated by the first principles calculations based on density functional theory using the Vienna ab-initio simulation package. At ambient pressure the two nitrides are stable in ferromagnetic state with CsCl structure. The calculated lattice parameters are in good agreement with the available results. The electronic structure reveals that these materials are half metallic in nature. A pressure-induced structural phase transition from CsCl to ZB phase is observed in RbN and CsN.

36 MATERIALS SCIENCE↗

Correlation between Geometrically Induced Oxygen Octahedral Tilts and Multiferroic Behaviors in BiFeO 3 Films

The equilibrium position of atoms in a unit cell is directly connected to crystal functionalities, e.g., ferroelectricity, ferromagnetism, and piezoelectricity. The artificial tuning of the energy landscape can involve repositioning atoms as well as manipulating the functionalities of perovskites (ABO 3 ), which are good model systems to test this legacy. Mechanical energy from external sources accommodating various clamping substrates is utilized to perturb the energy state of perovskite materials fabricated on the substrates and consequently change their functionalities; however, this approach yields undesired complex behaviors of perovskite crystals, such as lattice distortion, displacement of B atoms, and/or tilting of oxygen octahedra. Owing to complimentary collaborations between experimental and theoretical studies, the effects of both lattice distortion and displacement of B atoms are well understood so far, which leaves us a simple question: Can we exclusively control the positions of oxygen atoms in perovskites for functionality manipulation? Here the artificial manipulation of oxygen octahedral tilt angles within multiferroic BiFeO 3 thin films using strong oxygen octahedral coupling with bottom SrRuO 3 layers is reported, which opens up new possibilities of oxygen octahedral engineering.

36 MATERIALS SCIENCE↗

Ferromagnetism in undoped One-dimensional GaN Nanowires

We report an intrinsic ferromagnetism in vertical aligned GaN nanowires (NW) fabricated by molecular beam epitaxy without any external catalyst. The magnetization saturates at ∼0.75 × emu/gm with the applied field of 3000 Oe for the NWs grown under the low-Gallium flux of 2.4 × 10{sup −8} mbar. Despite a drop in saturation magnetization, narrow hysteresis loop remains intact regardless of Gallium flux. Magnetization in vertical standing GaN NWs is consistent with the spectral analysis of low-temperature photoluminescence pertaining to Ga-vacancies associated structural defects at the nanoscale.

36 MATERIALS SCIENCE↗

Unusual magnetodielectric effects in La2CuMnO6 induced by a dynamic crossover in dielectric relaxation at TC

Highlights: • Ferromagnetic short-range correlations above T{sub C} = 72 K and a sign reversal of magnetoresistance around T{sub C}. • Dielectric relaxation in La{sub 2}CuMnO{sub 6}, with a dynamic (Arrhenius to Arrhenius) crossover at T{sub C}. • An unusual trend in the magnetodielectric coupling around T{sub C}. • A large magnetodielectric coupling of 55% at 68 K for 4 kHz and 61% at 105 K for 285.8 kHz under a magnetic field of 5 kOe. • Both the magnetic ordering and the external magnetic field control the electric dipole relaxation in the material. - Abstract: A series of fixed frequency dielectric measurements shows dielectric relaxation in La{sub 2}CuMnO{sub 6}, with a dynamic (Arrhenius to Arrhenius) crossover at T{sub C}. The external magnetic field alters the relaxation parameters in the vicinity of crossover and induces an unusual trend in the magnetodielectric coupling around T{sub C}. A large magnetodielectric coupling of 55% (at 68 K, 4 kHz) and 61% (at 105 K, 285.8 kHz) under a small magnetic field of 5 kOe is discovered. Presence of ferromagnetic short-range correlations above T{sub C} and a sign reversal of magnetoresistance around T{sub C} are observed. Specific heat analysis revealed the presence of ferromagnetic, variable range hopping active charge localized state. The presence of ferromagnetic short-range correlations and the influence of a core-grain dominated magnetoresistance on the Maxwell-Wagner interfacial polarization are responsible for the observed large magnetodielectric effect. Both the magnetic ordering and external magnetic field control the electric dipole relaxation in the material.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Calorimetric and magnetic study for Ni{sub 50}Mn{sub 36}In{sub 14} and relative cooling power in paramagnetic inverse magnetocaloric systems

The non-stoichiometric Heusler alloy Ni{sub 50}Mn{sub 36}In{sub 14} undergoes a martensitic phase transformation in the vicinity of 345 K, with the high temperature austenite phase exhibiting paramagnetic rather than ferromagnetic behavior, as shown in similar alloys with lower-temperature transformations. Suitably prepared samples are shown to exhibit a sharp transformation, a relatively small thermal hysteresis, and a large field-induced entropy change. We analyzed the magnetocaloric behavior both through magnetization and direct field-dependent calorimetry measurements. For measurements passing through the first-order transformation, an improved method for heat-pulse relaxation calorimetry was designed. The results provide a firm basis for the analytic evaluation of field-induced entropy changes in related materials. An analysis of the relative cooling power (RCP), based on the integrated field-induced entropy change and magnetizing behavior of the Mn spin system with ferromagnetic correlations, shows that a significant RCP may be obtained in these materials by tuning the magnetic and structural transformation temperatures through minor compositional changes or local order changes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Magnetic Materials Research at SRNL

Introduction – What are Magnetic Materials? Magnetic materials are crystalline solids which below a certain temperature, known as the ordering temperature, display spontaneous order in their magnetic moments. Results • Enhanced thermal stability and saturation magnetization with Y substitution in Ce2Fe14B based permanent magnets • Discovered a new ferromagnetic phase transition at TC = 62.9 K in (Dy1/3Mo2/3)2AlC and validated the two previously reported low temperature magnetic phases Characterization of Magnetic Materials Raw high purity materials are melted together to synthesize a crystalline sample using an arc melter at Savannah River National Laboratory (SRNL). Use high energy ball milling to form a hard/soft magnetic composite using Y substituted Ce2Fe14B. Finish structural characterization on γ- irradiated (RE1/3Mo2/3)2AlC (RE = Rare Earth) MAX samples. Unit Cell Lattice Points

Bretana, Alex↗

Logarithmic criticality in transverse thermoelectric conductivity of the ferromagnetic topological semimetal CoMnSb

Here we report the results of our experimental studies on the magnetic, transport, and thermoelectric properties of the ferromagnetic metal CoMnSb. A sizable anomalous Hall conductivity $σ_{yx}$ and transverse thermoelectric conductivity $α_{yx}$ are found experimentally and comparable in size to the values estimated from first-principles calculation. Our experiment further reveals that CoMnSb exhibits -T log T critical behavior in $α_{yx}$ (T), deviating from Fermi liquid behavior $α_{yx}$ ~ T over a decade of temperature between 10 and 400 K, similar to ferromagnetic Weyl and nodal-line semimetals. Our theoretical calculation for CoMnSb also predicts the - T log T behavior when the Fermi energy locates near the Weyl nodes in momentum space.

36 MATERIALS SCIENCE↗

Dirac cones in transition metal doped boron nitride

The transition metal (TM) doped zinc blende boron nitride (c-BN) is studied by using the first principle calculation. TM atoms fill in the interstitials in c-BN and form two-dimensional honeycomb lattice. The generalized gradient approximation and projector augmented wave method are used. The calculated density of states and band structures show that d electrons of TM atoms form impurity bands in the gap of c-BN. When the TM-BN system is in ferromagnetic or non-magnetic state, Dirac cones emerge at the K point in Brillouin zone. When TM is Ti and Co, the Dirac cones are spin polarized and very close to the Fermi level, which makes them promising candidates of Dirac half-metal [H. Ishizuka and Y. Motome, Phys. Rev. Lett. 109, 237207 (2012)]. While TM is Ni and Cu, the system is non-magnetic and Dirac cones located above the Fermi level.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Challenges and opportunities for multi-functional oxide thin films for voltage tunable radio frequency/microwave components

There has been significant progress on the fundamental science and technological applications of complex oxides and multiferroics. Among complex oxide thin films, barium strontium titanate (BST) has become the material of choice for room-temperature-based voltage-tunable dielectric thin films, due to its large dielectric tunability and low microwave loss at room temperature. BST thin film varactor technology based reconfigurable radio frequency (RF)/microwave components have been demonstrated with the potential to lower the size, weight, and power needs of a future generation of communication and radar systems. Low-power multiferroic devices have also been recently demonstrated. Strong magneto-electric coupling has also been demonstrated in different multiferroic heterostructures, which show giant voltage control of the ferromagnetic resonance frequency of more than two octaves. This manuscript reviews recent advances in the processing, and application development for the complex oxides and multiferroics, with the focus on voltage tunable RF/microwave components. The over-arching goal of this review is to provide a synopsis of the current state-of the-art of complex oxide and multiferroic thin film materials and devices, identify technical issues and technical challenges that need to be overcome for successful insertion of the technology for both military and commercial applications, and provide mitigation strategies to address these technical challenges.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Intrinsic ferromagnetism in hexagonal boron nitride nanosheets

Understanding the mechanism of ferromagnetism in hexagonal boron nitride nanosheets, which possess only s and p electrons in comparison with normal ferromagnets based on localized d or f electrons, is a current challenge. In this work, we report an experimental finding that the ferromagnetic coupling is an intrinsic property of hexagonal boron nitride nanosheets, which has never been reported before. Moreover, we further confirm it from ab initio calculations. We show that the measured ferromagnetism should be attributed to the localized π states at edges, where the electron-electron interaction plays the role in this ferromagnetic ordering. More importantly, we demonstrate such edge-induced ferromagnetism causes a high Curie temperature well above room temperature. Our systematical work, including experimental measurements and theoretical confirmation, proves that such unusual room temperature ferromagnetism in hexagonal boron nitride nanosheets is edge-dependent, similar to widely reported graphene-based materials. It is believed that this work will open new perspectives for hexagonal boron nitride spintronic devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Novel Theoretical Prediction of Structural Properties, Ferromagnetic Ordering, and Electronic Structure of Fe{sub 2}PbC MAX Phase

In this study, we have investigated the magnetic stability; ferromagnetic ordering; and structural, elastic, and electronic properties of Fe{sub 2}PbC compound. The calculations are performed by the use of full-potential linearized augmented plane wave method implemented in WIEN2k code. We have found that the ferromagnetic state of Fe{sub 2}PbC is more stable than non-magnetic state configuration at their equilibrium lattice parameters. The structural and elastic properties suggest that Fe{sub 2}PbC is an anisotropic material, which is stable in the hexagonal MAX phase. The electronic structures show that Fe{sub 2}PbC has metallic-covalent-ionic character. The ferromagnetic performance of Fe{sub 2}PbC is confirmed by the total magnetic moment of 4.15 μ{sub B}, where its main contribution is originated from Fe atoms.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Structural, electronic and elastic properties of the cubic CaTiO{sub 3} under pressure: A DFT study

Using highly accurate FP-LAPW method with GGA approximation structural, electronic and elastic properties of cubic CaTiO{sub 3} have been calculated from 0-120 GPa range of pressure. It is observed that lattice constant, bond length and anisotropy factor decrease with increase in pressure. Also the brittle nature and indirect band-gap of the compound become ductile and direct band-gap respectively at 120 GPa. Moduli of elasticity, density of the material, Debye temperature and wave elastic wave velocities increase with increase in pressure. Spin dependent DOS’s plots show invariant anti-ferromagnetic nature of the compound under pressure. Our calculated results are in good agreement with available theoretical and experimental results.

36 MATERIALS SCIENCE↗