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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,603 records · Page 89
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Ab initio calculations of the electron spectrum and density of states of TlFeS{sub 2} and TlFeSe{sub 2} crystals

The results of ab initio calculations of the electron spectrum of TlFeS{sub 2} and TlFeSe{sub 2} crystals in the antiferromagnetic phase are reported. Calculations are carried out in the context of the density functional theory. The origin of the bands of s, p, and d electron states of Tl, Fe, S, and Se atoms is studied. It is established that, in the antiferromagnetic phase, the crystals possess semiconductor properties. The band gaps are found to be 0.05 and 0.34 eV for TlFeS{sub 2} and TlFeSe{sub 2} crystals, respectively.

36 MATERIALS SCIENCE↗
DOE OSTI2023

High‐Throughput Screening Assisted Discovery of a Stable Layered Anti‐Ferromagnetic Semiconductor: CdFeP 2 Se 6

Recent advances in 2D magnetism have heightened interest in layered magnetic materials due to their potential for spintronics. In particular, layered semiconducting antiferromagnets exhibit intriguing low-dimensional semiconducting behavior with both charge and spin as carrier controls. However, synthesis of these compounds is challenging and remains rare. Here, first-principles based high-throughput search is conducted to screen potentially stable mixed metal phosphorous trichalcogenides (MM ' P 2 X 6 , where M and M ' are transition metals and X is a chalcogenide) that have a wide range of tunable bandgaps and interesting magnetic properties. Among the potential candidates, a stable semiconducting layered magnetic material, CdFeP 2 Se 6 , that exhibits a short-range antiferromagnetic order at T N = 21 K with an indirect bandgap of 2.23 eV is successfully synthesized . This work suggests that high-throughput screening assisted synthesis can be an effective method for layered magnetic materials discovery.

2D materials↗
DOE OSTI2021

Colossal Magnetoresistance without Mixed Valence in a Layered Phosphide Crystal

Materials with strong magnetoresistive responses are the backbone of spintronic technology, magnetic sensors, and hard drives. Among them, manganese oxides with a mixed valence and a cubic perovskite structure stand out due to their colossal magnetoresistance (CMR). A double exchange interaction underlies the CMR in manganates, whereby charge transport is enhanced when the spins on neighboring Mn 3+ and Mn 4+ ions are parallel. Prior efforts to find different materials or mechanisms for CMR resulted in a much smaller effect. Here an enormous CMR at low temperatures in EuCd 2 P 2 without manganese, oxygen, mixed valence, or cubic perovskite structure is shown. EuCd 2 P 2 has a layered trigonal lattice and exhibits antiferromagnetic ordering at 11 K. The magnitude of CMR (10(4)%) in as-grown crystals of EuCd 2 P 2 rivals the magnitude in optimized thin films of manganates. In this work, the magnetization, transport, and synchrotron X-ray data suggest that strong magnetic fluctuations are responsible for this phenomenon. The realization of CMR at low temperatures without heterovalency leads to a new regime for materials and technologies related to antiferromagnetic spintronics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Effect of Tuning the Structure on the Optical and Magnetic Properties by Various Transition Metal Doping in ZnO/TM (TM = Fe, FeCo, Cr, and Mn) Thin Films

We have investigated in this work the physical, optical, electronic, and the magnetic behavior (Curie temperature, magnetic moment) of Zn.1-x.MxO (M = Fe 5%, Co 1%, Cr 5%, and Mn 5%), diluted magnetic semiconductors (DMSs). The samples were deposited on glass substrate by the spray pyrolysis technique, and the results of the x-ray diffraction (XRD) of the prepared substrates was used to prove the incorporation of the dopants into the ZnO lattice host; the ferromagnetic and the antiferromagnetic state competitions and their effects on the physical, magnetic, and optical properties, were investigated. The electronic structure and magnetic properties of transition metal (TM) defects, were investigated in detail, by using the Korringa–Kohn–Rostoker (KKR) method combined with the coherent potential approximation (CPA). As a result, doping by TM impurities induce the ferromagnetism with different competitions between the ferromagnetic and antiferromagnetic states, which affects the physical properties of the TM (Fe, Fe/Co, Cr, and Mn)-doped ZnO, with a Curie temperature closer to room-temperature ferromagnetic.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Magnetic Properties of the Intermetallic Compound HoCuBi

We present an investigation on the intermetallic compound formed by HoCuBi which has a monoclinic crystalline P2 structure with lattice parameters; a = 9.8012(26) Å, b = 6.0647(6) Å, c = 6.1663(13) Å. In this report, we performed an extensive analysis of the magnetic characteristics, specific heat at low temperature mainly close to the region of the observed antiferromagnetic transition with Nèel temperature about 7 K, and to the field induced spin-crossover; the metamagnetic transition typically observed in antiferromagnetic systems by measurements of M-H, (Magnetization-Magnetic Field) at low temperatures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Role of A Cation Vacancy in the Exchange-Biased LaFeO{sub 3} Multiferroic Nanocrystals

Multiferroic samples with the chemical formula La{sub 1−x}◻{sub x}FeO{sub 3} (0.0 ≤ x ≤ 0.03) were successfully prepared in nanoscale by citrate nitrate combustion method. XRD data reveals crystallized single-phase orthorhombic symmetry for the prepared nanopowder. All measured magnetic parameters point to the antiferromagnetic character with weak ferromagnetic moment. The value of the molar magnetic susceptibility (χ{sub M}) for La{sub 0.99}◻{sub 0.01}FeO{sub 3} reaches 3.5 times that of the undoped sample. The saturation magnetization of the samples La{sub 0.99}◻{sub 0.01}FeO{sub 3} and La{sub 0.97}◻{sub 0.03}FeO{sub 3} increased two times as compared with that of the parent one. The exchange bias (EB) effect was observed for 1{sup st} time at room temperature and originated from antiferromagnetic–ferromagnetic (AFM-FM) interface effect. Ferroelectric hysteresis loop was observed at room temperature for the samples which highlighted the presence of the ferroelectric ordering. A huge enhancement in the saturation (P{sub s}), the remnant polarization (P{sub r}), and the coercive electric field (E{sub c}) of the sample La{sub 0.98}◻{sub 0.02}FeO{sub 3} by 7.5, 24, and 12 times, respectively, when compared with the parent sample LaFeO{sub 3}. Based on the obtained results, the investigated samples are categorized in type I multiferroics.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2018

Investigation of Magnetic Properties of Multilayer Thin Films with Spin-Wave Resonance

A theory has been developed to simulate spin-wave resonance (SWR) modes in the multilayer systems consisting of alternate magnetic and nonmagnetic layers. An equation of motion of magnetization with Gilbert-type damping parameter for simulating SWR modes was used. It has been realized that the theory developed for the magnetic multilayer films is suitable to study the spin dynamics and extract various magnetic parameters. It has been shown that SWR modes strongly depend on an effective magnetic anisotropy constant (K{sub eff}), interlayer exchange coupling constant (A{sub 12}) and effective magnetization (M{sub eff}). The nature of the effective magnetic anisotropy and interlayer exchange coupling constants has been investigated by using the developed SWR theory in detail. The separation between optic and acoustic modes strongly depends on the magnitude of the interlayer exchange coupling constant, whereas the relative position of the acoustic and optic modes depends on the sign of A{sub 12}. With increasing the interlayer exchange coupling constant, the resonance field of the optic mode decreases (increases) for ferromagnetic (antiferromagnetic) coupling. When the effective magnetic anisotropy constant increases, the resonance field of the acoustic and optic modes increases for both the ferromagnetic and antiferromagnetic couplings. The increasing of the effective magnetization results in decreasing of the resonance field of SWR mode at parallel geometry, whereas that of SWR mode increases at the perpendicular geometry. The results are compatible to the other theories and experimental results.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Theoretical Studies on Magnetic Structures, Hysteresis Loops and Size Effects of a Pair of Frustrated Double-Walled Nanotubes

We propose a theoretical quantum model and derive a set of analytic formulas to study the physical properties of a pair of double-walled magnetic nanotubes. The Heisenberg exchange parameters between the two walls of the nanotubes are assumed to differ only in sign. Thus, in the absence of external magnetic field, our calculated macroscopic properties of this pair of nanotubes are almost precisely identical, exhibiting fascinating duality of the nanosystems and demonstrating the correctness of our theoretical model. The two spin systems are all frustrated, so that sudden changes in the macroscopic properties are observed around T{sub M2} that is well below the transition temperature T{sub M1}. However, only the inner shell consisting of smaller A-type spins has been obviously affected. In the temperature range T{sub M2} < T < T{sub M1}, this shell becomes semi-antiferromagnetic and its magnetization is considerably suppressed, whereas as temperature falls below T{sub M2} the shell gradually restores its ferromagnetic nature. The longitudinal hysteresis behavior of such a double-waled nanotube is ferromagnetic-like below T{sub M2}, but antiferromagnetic-like in the temperature interval T{sub M2} < T < T{sub M1}. Moreover, we find that the diameter of the nanotube has seemly no effects on its physical properties, whereas its length does affects the two temperatures slightly, and also its spin configuration at very low temperatures if the tube is sufficiently long. More importantly, the theoretical results presented in this paper can be precisely reproduced with the quantum computational method we develop in recent years, justifying the validity of the numerical approach once again.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

{sup 75}As NMR and XRD Study of Structural and Electronic Inhomogeneities in Ba(Fe{sub 1−x}Ni{sub x}){sub 2}As{sub 2}

We have used {sup 75}As NMR and x-ray diffraction analysis to study the structural and electronic inhomogeneities in Ba(Fe{sub 1−x}Ni{sub x}){sub 2}As{sub 2} crystals with x near the border of the antiferromagnetic domain. Unequal nickel population of the equivalent Fe planes and rather homogeneous distribution of Ni inside the planes have been found in the well-ordered single crystal with x = 0.036. Below 40 K a signal wipeout of {sup 75}As NMR spectra is observed for the crystals with x = 0.036 and 0.037. This fact together with spin-lattice relaxation peculiarities is treated a result of the system glassy behavior in this region of the phase diagram. The {sup 75}As NMR data also indicate on partial suppression of antiferromagnetic spin fluctuations around the Ni impurity in these crystals at low temperatures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Bacterial Ferrihydrite Nanoparticles: Preparation, Magnetic Properties, and Application in Medicine

Nanoparticles of antiferromagnetically ordered materials acquire the uncompensated magnetic moment caused by defects and surface effects. A bright example of such a nano-antiferromagnet is nanoferrihydrite consisting of particles 2–5 nm in size, the magnetic moment of which amounts to hundreds of Bohr magnetons per particle. We present a brief review of the studies on magnetic properties of ferrihydrite produced by bacteria. Special attention is focused on the aspects of possible biomedical applications of this material, i.e., the particle elimination, toxicity, and possible use for targeted drug delivery.

60 APPLIED LIFE SCIENCES↗
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

Effect of Ca Doping on the Structure and Magnetic and Electronic Properties of La{sub 1 − x}Ca{sub x}Cr{sub 0.8}Cu{sub 0.2}O{sub 3} (x = 0~0.3)

A series of La{sub 1 − x}Ca{sub x}Cr{sub 0.8}Cu{sub 0.2}O{sub 3} samples were successfully prepared by sol-gel method, and their crystal structures were refined by using X-ray powder diffraction data. All samples had orthorhombic structure with a space group Pbnm. Two magnetic transitions were observed for all of samples, and the paramagnetism-antiferromagnetism transition temperature decreased, and the antiferromagnetism-ferromagnetism transition temperature increased with increasing Ca content. Moreover, Cu and Ca co-doping improved conductivity and active energy.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Fabrication and Magnetic Characterization of CFO/NiO and CFO/NiS Heterostructures

Magnetic analysis of different magnetic bilayers and multilayers is an important step for designing next-generation multiferroic heterostructures. In this study, we have investigated the magnetic interaction at the interface in CFO/NiO hetero-structures grown by pulsed laser deposition on sapphire substrates. The thin film heterostructure samples were characterized by means of X-ray diffraction, scanning electron microscopy (SEM), energy disruptive X-ray spectroscopy (EDS), and superconducting quantum interference device (SQUID) for magnetic measurements. The XRD analysis on different samples shows the crystalline growth of the thin films. The SEM-EDS analysis provides information about structural and elemental compositions of the heterostructure films. A SQUID magnetometer was used to investigate the temperature and field-dependent magnetic properties. To better understand the magnetic properties of the thin film heterostructure samples, zero field cool (ZFC) and field cool (FC) magnetization data were analyzed. At low temperature, ferromagnetic hysteresis loop was observed. A shift in the M-H hysteresis curve was observed for the FC data from the ZFC data, which indicates the presence of exchange bias effect. In addition, we have examined the effect of antiferromagnetic NiS thin films on ferromagnetism of CFO. This study on the magnetic interaction between a ferromagnetic layer and an antiferromagnetic layer can advance the frontier for applications in spin valves, magnetic sensors, and magnetic random access memory.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Quantum critical behavior in three-dimensional one-band Hubbard model at half-filling

A one-band Hubbard model with hopping parameter t and Coulomb repulsion U is considered at half-filling. By means of the Schwinger bosons and slave fermions representation of the electron operators and integrating out the spin–singlet Fermi fields an effective Heisenberg model with antiferromagnetic exchange constant is obtained for vectors which identifies the local orientation of the spin of the itinerant electrons. The amplitude of the spin vectors is an effective spin of the itinerant electrons accounting for the fact that some sites, in the ground state, are doubly occupied or empty. Accounting adequately for the magnon–magnon interaction the Néel temperature is calculated. When the ratio t/U is small enough (t/U ≤0.09) the effective model describes a system of localized electrons. Increasing the ratio increases the density of doubly occupied states which in turn decreases the effective spin and Néel temperature. The phase diagram in the plane of temperature (T{sub N})/U and parameter t/U is presented. The quantum critical point (T{sub N}=0) is reached at t/U =0.9. The magnons in the paramagnetic phase are studied and the contribution of the magnons’ fluctuations to the heat capacity is calculated. At the Néel temperature the heat capacity has a peak which is suppressed when the system approaches a quantum critical point. It is important to stress that, at half-filling, the ground state, determined by fermions, is antiferromagnetic. The magnon fluctuations drive the system to quantum criticality and when the effective spin is critically small these fluctuations suppress the magnetic order. -- Highlights: •Technique of calculation is introduced which permits us to study the magnons’ fluctuations. •Quantum critical point is obtained in the one-band 3D Hubbard model at half-filling. •The present analytical results supplement the numerical ones (see Fig. 7)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Competing effective interactions of Dirac electrons in the Spin–Fermion system

Recently discovered advanced materials, such as heavy fermions, frequently exhibit a rich phase diagram suggesting the presence of different competing interactions. A unified description of the origin of these multiple interactions, albeit very important for the comprehension of such materials is, in general not available. It would be therefore very useful to have a simple model where the common source of different interactions could be possibly traced back. In this work we consider a system consisting in a set of localized spins on a square lattice with antiferromagnetic nearest neighbors interactions and itinerant electrons, which are assumed to be Dirac-like and interact with the localized spins through a Kondo magnetic interaction. This system is conveniently described by the Spin–Fermion model, which we use in order to determine the effective interactions among the itinerant electrons. By integrating out the localized degrees of freedom we obtain a set of different interactions, which includes: a BCS-like superconducting term, a Nambu–Jona-Lasinio-like, excitonic term and a spin–spin magnetic term. The resulting phase diagram is investigated by evaluation of the mean-field free-energy as a function of the relevant order parameters. This shows the competition of the above interactions, depending on the temperature, chemical potential and coupling constants. -- Highlights: •Antiferromagnetic Heisenberg–Kondo lattice model with itinerant Dirac fermions. •Integrating out the spins generates competing interactions: BCS-like, excitonic and magnetic. •Novel mechanism of superconductivity from magnetic interactions between the spins and electrons. •Dome-shaped dependence of the temperature on the chemical potential in agreement with pnictides.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Skyrmions and composite vortex states in three-component Bose–Einstein condensates with spin–orbit coupling

Stable and metastable vortex states in two-dimensional three-component Bose–Einstein condensates are studied in the presence of spin–orbit coupling. The ground states exhibit two skyrmion structures which respectively correspond to the d-skyrmion in antiferromagnetic or the F-skyrmion in ferromagnetic condensates. The half skyrmion and full skyrmion can be controlled by changing the strength of the spin–orbit coupling. We also find a stable composite vortex state which is associated to mixing of the ferromagnetic and antiferromagnetic manifolds.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Magnetic structure evolution of LiFe 1- x Co x PO 4 olivines upon delithiation

We present a comprehensive study of the nuclear and magnetic structures of the mixed olivine solid solution series LiFe 1-x Co x PO 4 as well as their delithiated counterparts, for metal concentrations x = 0.2 - 0.6. Through neutron powder diffraction studies, we find that the LiFe 1-x Co x PO 4 series orders in the magnetic space group Pnma', consistent with their Li(Fe/Co)PO 4 parent structures. After chemical delithiation using peracetic acid, however, the removal of over 30% of the lithium from the lattice results in a transition from an A y -type to an A x -type antiferromagnetic structure. The magnetic space group consistent with A x antiferromagnetism was found to be Pn'm'a'. Interestingly, magnetic susceptibility measurements of both series reveal that delithiation increases the magnetic transition temperature, T N , from 50 K to 115 K. We find through analysis of the diffraction data that the unit cell parameters change linearly as a function of x; consequently, the exchange pathways between the Fe/Co magnetic cations are affected by the delithiation. Here, we discuss how exchange pathways, metal oxidation states, and d-orbital occupation all contribute to the observed magnetic symmetries and trends in T N in both series.

Antiferromagnet↗
DOE OSTI2025

Magnetic properties of (Mo 2/3 Dy 1/3 ) 2 AlC arc melted polycrystalline samples

Here, this study investigates the structural and magnetic properties of arc-melted (Mo 2/3 Dy 1/3 ) 2 AlC polycrystalline samples, a member of the i-MAX phase family. Temperature-dependent magnetization and specific heat measurements confirm the low-temperature antiferromagnetic transitions around 14 K and 17 K. Neutron diffraction data collected at 4 K reveal the emergence of magnetic Bragg peaks that are not allowed in the paramagnetic space group C2/c, further confirming the presence of antiferromagnetic ordering. The detection of a secondary phase, DyAl 2 , is complicated by overlapping Bragg peaks with the monoclinic phase of (Mo 2/3 Dy 1/3 ) 2 AlC in powder XRD patterns. However, magnetization and neutron diffraction data suggest the presence of DyAl 2 , evidenced by a ferromagnetic phase transition around 62 K.

36 MATERIALS SCIENCE↗