Spin resonance transport properties of a single Au atom in S–Au–S junction and Au–Au–Au junction

The spin transport properties of S–Au–S junction and Au–Au–Au junction between Au nanowires are investigated with density functional theory and the non-equilibrium Green's function. We mainly focus on the spin resonance transport properties of the center Au atom. The breaking of chemical bonds between anchor atoms and center Au atom significantly influences their spin transmission characteristics. We find the 0.8 eV orbital energy shift between anchor S atoms and the center Au atom can well protect the spin state stored in the S–Au–S junction and efficiently extract its spin state to the current by spin resonance mechanism, while the spin interaction of itinerant electrons and the valence electron of the center Au atom in the Au–Au–Au junction can extract the current spin information into the center Au atom. Fermi energy drift and bias-dependent spin filtering properties of the Au–Au–Au junction may transform information between distance, bias,and electron spin. Those unique properties make them potential candidates for a logical nanocircuit.     

The elastic properties and energy characteristics of Au nanowires: an atomistic simulation study

This paper have performed molecular static calculations with the quantum corrected Sutten Chen type many body potential to study size effects on the elastic modulus of Au nanowires with [100], [110] and [111] crystallographic directions, and to explore the preferential growth orientation of Au nanowires. The main focus of this work is the size effects on their surface characteristics. Using the common neighbour analysis, this paper deduces that surface region approximately consists of two layer atoms. Further, it extracts the elastic modulus of surface, and calculate surface energy of nanowire. The results show that for all three directions the Young＇s modulus of nanowire increases as the diameter increases. Similar trend has been observed for the Young＇s modulus of surface. However, the atomic average potential energy of nanowire shows an opposite change. Both the potential and surface energy of [110] nanowire are the lowest among all three orlentational nanowires, which helps to explain why Au nanowires possess a [110] preferred orientation during the experimental growth proceeds.     

Magnetic properties of a Pt/Co₂ FeAl/MgO structure with perpendicular magnetic anisotropy

Microstructures and magnetic properties of Ta/Pt/Co 2 FeAl(CFA)/MgO multilayers are studied to understand perpendicular magnetic anisotropy(PMA) of half-metallic full-Heusler alloy films.PMA is realized in a 2.5-nm CFA film with B2-ordered structure observed by a high resolution transmission electron microscope.It is demonstrated that a high quality interface between the ferromagnetic layer and oxide layer is not essential for PMA.The conversions between in-plane anisotropy and PMA are investigated to study the dependence of magnetic moment on temperature.At the intersection points,the decreasing slope of the saturation magnetization(M s) changes because of the conversions.The dependence of M s on the annealing temperature and MgO thickness is also studied.     

Chemisorption of Fe on Au-passivated Si（001） surface

The chemisorption of one monolayer of Fe atoms on a Au-passivated Si(001) surface is studied by using the self-consistent tight-binding linear muffin-tin orbital method. The Fe adatom chemisorption on an ideal Si(001) surface is also considered for comparison. The chemisorption energy and layer projected density of states for a monolayer of Fe atoms on Au-passivated Si(001) surface are calculated and compared with that of the Fe atoms on an ideal Si(001) surface. The charge transfer is investigated. It is found that the most stable position is at the fourfold hollow site for the adsorbed Fe atoms, which might sit below the Au surface. Therefore there will be a Au－Fe mixed layer at the Fe/Au－Si(100) interface. It is found that the adsorbed Fe atoms cannot sit below the Si surface, indicating that a buffer layer of Au atoms may hinder the intermixing of Fe atoms and Si atoms at the Fe/Au－Si(001) interface effectively, which is in agreement with the experimental results.     

Effect of Co on magnetic property and phase stability of Ni--Mn--Ga ferromagnetic shape memory alloys: A first-principles study

The effect of Co content on magnetic property and phase stability of Ni50-xMn25Ga25Cox ferromagnetic shape memory alloys has been investigated using first-principles calculations. The total energy difference between paramagnetic and ferromagnetic state of austenite plays an important role in the magnetic transition. The high Curie temperature can be attributed to the stronger Co-Mn exchange interaction as compared to the Ni-Mn one. The phase stability of Ni50-xMn25Ga25Cox austenite increases with increasing Co content, which is discussed based on the electronic structure.     

Adsorptions and diffusions of carbon atoms on the surface and in the subsurface of Co （200）： A first-principles density-functional study

First-principles calculations based on density functional theory are used to investigate the adsorptions and diffusions of carbon atoms on the surface and in the subsurface of Co(200). The preferred site for the carbon atom on the surface is the hollow site, and the preferred site in the subsurface is the octahedral site. There is charge transfer from the surface to the adsorbed carbon atom, and for the most favorable adsorbed structure the charge transfer is largest. Moreover, the energy barriers for the diffusions of carbon atoms on the surface and from the surface into the subsurface and then back to the surface are calculated in detail. The results indicate that the energy barrier for the diffusion of carbon atoms on the surface is comparable to that from the subsurface to the surface. The results imply that both the direct surface nucleation and the surface segregation from Co bulk can be observed in the chemical vapor deposition growth of graphene on Co(200)substrate, which can gain a new insight into the growth mechanism of graphene.     

Electronic structures and magnetocrystalline anisotropy energies of ordered Co1-xNix alloys: a first principles study

The electronic structures and magnetocrystalline anisotropy(MA) of ordered hexagonal close-packed(hcp) Co1-xNix alloys are studied using the full-potential linear-augmented-plane-wave(FLAPW) method with generalized gradient approximation(GGA).Great changes of magnetocrystalline anisotropy energy(MAE) are gained with different Ni compositions.Also,in-plane magnetocrystalline anisotropy is obtained for Co 15 Ni in which the Snoek’s limit is exceeded.It is found that the changes of the symmetry of the crystal field on Ni induce small variations in band structures around the Fermi level under different compositions,which plays an important role in modulating the magnetization direction,where the hybridization between Co-3d and Ni-3d orbits is of special importance in deciding the magnetocrystalline anisotropy of itinerant states.The rigid-band model is inapplicable to explain the evolution of magnetocrystalline anisotropy energy with Ni composition,and it is also inadequate to predict the magnetocrystalline anisotropy energy through the anisotropy of the orbital magnetic moment.     

Size-dependent thermal stresses in the core–shell nanoparticles

The thermal stress in a magnetic core–shell nanoparticle during a thermal process is an important parameter to be known and controlled in the magnetization process of the core–shell system. In this paper we analyze the stress that appears in a core–shell nanoparticle subjected to a cooling process. The external surface temperature of the system, considered in equilibrium at room temperature, is instantly reduced to a target temperature. The thermal evolution of the system in time and the induced stress are studied using an analytical model based on a time-dependent heat conduction equation and a differential displacement equation in the formalism of elastic displacements. The source of internal stress is the difference in contraction between core and shell materials due to the temperature change. The thermal stress decreases in time and is minimized when the system reaches the thermal equilibrium. The radial and azimuthal stress components depend on system geometry, material properties, and initial and final temperatures. The magnitude of the stress changes the magnetic state of the core–shell system. For some materials, the values of the thermal stresses are larger than their specific elastic limits and the materials begin to deform plastically in the cooling process. The presence of the induced anisotropy due to the plastic deformation modifies the magnetic domain structure and the magnetic behavior of the system.     

EMP Formation in the Co(Ⅱ) Doped ZnTe Nanowires

Co(Ⅱ) doped Zn Te nanowires are prepared by a thermal evaporation method. The power and temperature dependent micro-photoluminescence spectra of single nanowire demonstrate the double bands near its band edge,and the ferromagnetism behavior for these nanowires is identified. The occurrence of excitonic magnetic polaron(EMP) can account for the second emission band for its higher binding energy and ferromagnetic coupling. This EMP formation in a nanostructure will facilitate to realize magnetic modulation on confined excitons and will find new applications for spinpolarized nanophotonic devices.     

Annealing effect on magnetic anisotropy in ultrathin（Ga,Mn）As

We investigated the effect of low temperature annealing on magnetic anisotropy in 7-nm ultrathin Ga0.94Mn0.06As devices by measuring the angle-dependent planar Hall resistance(PHR).Obvious hysteresis loops were observed during the magnetization reversal through the clockwise and counterclockwise rotations under low magnetic fields(below 1000 Gs,1 Gs = 10-4 T),which can be explained by competition between Zeeman energy and magnetic anisotropic energy.It is found that the uniaxial anisotropy is dominant in the whole measured ferromagnetic range for both the as-grown ultrathin Ga0.94Mn0.06As and the annealed one.The cubic anisotropy changes more than the uniaxial anisotropy in the measured temperature ranges after annealing.This gives a useful way to tune the magnetic anisotropy of ultrathin(Ga,Mn)As devices.     

Structural,electronic,optical,and magnetic properties of Co-doped Cu_2O

We investigate the magnetic properties of Co-doped Cu_2O. We studied first the electronic and structural properties of Cu_2O using the optimization of the lattice constant which is 4.18 . The calculated gap is found between 0.825 eV and1.5 eV, these values are in good agreement with the experimental results. The Co atoms are inserted in Cu_2O by means of the density functional theory(DFT) using LSDA, LSDA +U, and LSDA + MBJ approximations in the WIEN2 k code, based on the supercell model by setting up 12, 24, and 48 atoms in(1×1 × 2),(1 × 2 × 2), and(2 × 2×2) supercells respectively with one or two copper atoms being replaced by cobalt atoms. The energy difference between the ferromagnetic and antiferromagnetic coupling of the spins located on the substitute Co has been calculated in order to obtain better insight into the magnetic exchange coupling for this particular compound. The studied compound exhibits stable integer magnetic moments of 2 μBand 4 μBwhen it is doped with 2 atoms of Co. Optical properties have also been worked out. The results obtained in this study demonstrate the importance of the magnetic effect in Cu_2O.     

Physical properties of FePt nanocomposite doped with Ag atoms:First-principles study

L10FePt nanocomposite with high magnetocrystalline anisotropy energy has been extensively investigated in the fields of ultra-high density magnetic recording media. However, the order–disorder transition temperature of the nanocomposite is higher than 600℃, which is a disadvantage for the use of the material due to the sustained growth of FePt grain under the temperature. To address the problem, addition of Ag atoms has been proposed, but the magnetic properties of the doped system are still unclear so far. Here in this paper, we use first-principles method to study the lattice parameters,formation energy, electronic structure, atomic magnetic moment and order–disorder transition temperature of L10FePt with Ag atom doping. The results show that the formation energy of a Ag atom substituting for a Pt site is 1.309 eV, which is lower than that of substituting for an Fe site 1.346 eV. The formation energy of substituting for the two nearest Pt sites is2.560 eV lower than that of substituting for the further sites 2.621 eV, which indicates that Ag dopants tend to segregate L10FePt. The special quasirandom structures(SQSs) for the pure FePt and the FePt doped with two Ag atoms at the stable Pt sites show that the order–disorder transition temperatures are 1377℃ and 600℃, respectively, suggesting that the transition temperature can be reduced with Ag atom, and therefore the FePt grain growth is suppressed. The saturation magnetizations of the pure FePt and the two Ag atoms doped FePt are 1083 emu/cc and 1062 emu/cc, respectively,indicating that the magnetic property of the doped system is almost unchanged.     

Magnetic properties of a Pt/Co2FeAl/MgO structure with perpendicular magnetic anisotropy

Microstructures and magnetic properties of Ta/Pt/Co 2 FeAl（CFA）/MgO multilayers are studied to understand perpendicular magnetic anisotropy（PMA） of half-metallic full-Heusler alloy films.PMA is realized in a 2.5-nm CFA film with B2-ordered structure observed by a high resolution transmission electron microscope.It is demonstrated that a high quality interface between the ferromagnetic layer and oxide layer is not essential for PMA.The conversions between in-plane anisotropy and PMA are investigated to study the dependence of magnetic moment on temperature.At the intersection points,the decreasing slope of the saturation magnetization（M s） changes because of the conversions.The dependence of M s on the annealing temperature and MgO thickness is also studied.     

Simulation of magnetization behaviours of Sm（Co,Fe,Cu,Zr）z magnet with low Cu content

The effects of microstructure, cell orientation and temperature on magnetic properties and the coercivity mechanism in Sm(Co,Fe,Cu,Zr)z with low Cu content are studied by using the micromagnetic finite element method in this paper. The simulations of the demagnetization behaviours indicate that the pinning effect weakens gradually with the thickness of cell boundary decreasing and strengthens gradually with the cell size decreasing. Because of the intergrain exchange coupling, the coercivity mechanism is determined by the difference in magnetocrystalline anisotropy between the cell phase and the cell boundary phase. And the coercivity mechanism is related to not only the cells alignment but also temperature. With temperature increasing, a transformation of the demagnetization mechanism occurs from the domain pinning to the uniform magnetization reversal mode and the transformation temperature is about 650~K.     

Sm–Co high-temperature permanent magnet materials

Permanent magnets capable of reliably operating at high temperatures up to ~450?C are required in advanced power systems for future aircrafts, vehicles, and ships. Those operating temperatures are far beyond the capability of Nd–Fe–B magnets. Possessing high Curie temperature, Sm–Co based magnets are still very important because of their hightemperature capability, excellent thermal stability, and better corrosion resistance. The extensive research performed around the year 2000 resulted in a new class of Sm_2(Co, Fe, Cu, Zr)_(17)-type magnets capable of operating at high temperatures up to 550?C. This paper gives a systematic review of the development of Sm–Co permanent magnets, from the crystal structures and phase diagrams to the intrinsic magnetic properties. An emphasis is placed on Sm_2(Co, Fe, Cu, Zr)_(17)-type magnets for operation at temperatures from 300?C to 550?C. The thermal stability issues, including instantaneous temperature coefficients of magnetic properties, are discussed in detail. The significance of nanograin structure, nanocrystalline, and nanocomposite Sm–Co magnet materials, and prospects of future rare-earth permanent magnets are also given.     

The magnetic properties and magnetocaloric effects in binary R-T(R = Pr,Gd,Tb,Dy,Ho,Er,Tm;T = Ga,Ni,Co,Cu)intermetallic compounds

In this paper, we review the magnetic properties and magnetocaloric effects(MCE) of binary R–T(R = Pr, Gd, Tb,Dy, Ho, Er, Tm; T = Ga, Ni, Co, Cu) intermetallic compounds(including RGa series, RNi series, R_(12)Co_7 series, R_3 Co series and RCu_2series), which have been investigated in detail in the past several years. The R–T compounds are studied by means of magnetic measurements, heat capacity measurements, magnetoresistance measurements and neutron powder diffraction measurements. The R–T compounds show complex magnetic transitions and interesting magnetic properties.The types of magnetic transitions are investigated and confirmed in detail by multiple approaches. Especially, most of the R–T compounds undergo more than one magnetic transition, which has significant impact on the magnetocaloric effect of R–T compounds. The MCE of R–T compounds are calculated by different ways and the special shapes of MCE peaks for different compounds are investigated and discussed in detail. To improve the MCE performance of R–T compounds,atoms with large spin(S) and atoms with large total angular momentum(J) are introduced to substitute the related rare earth atoms. With the atom substitution, the maximum of magnetic entropy change(?SM), refrigerant temperature width(Twidth)or refrigerant capacity(RC) is enlarged for some R–T compounds. In the low temperature range, binary R–T(R = Pr, Gd,Tb, Dy, Ho, Er, Tm; T = Ga, Ni, Co, Cu) intermetallic compounds(including RGa series, RNi series,R_(12)Co_7 series, R_3 Co series and RCu_2series) show excellent performance of MCE, indicating the potential application for gas liquefaction in the future.     

Electronic structures and magnetic properties in SmCo7-xMx

The electronic structures and magnetic properties of SmCo7 xMx (M=Ti, Si, Zr, Hf, Cu, B, Ag, Ga, Mn) compounds are investigated by using a spin-polarized MS-X.α method. The results show that the long-range ferromagnetic order is determined by a stronger 3d-5d interaction, rather than the traditional RKKY interaction, and the effects of doping element M on 3d-5d coupling are negligible in Sm-Co-based compounds. The nonmagnetic dopant Si atoms have a larger effect on the moments of 2e site although they preferably occupy the Co 3g sites, which results in the stronger uniaxial anisotropy of this compound. Analysis of the formation energies indicates that 5d-element doped compounds are more stable than other dopants, and furthermore, they have a higher Curie temperature above room temperature, which will be in favor of their potential application as high-temperature permanent magnets.     

Effects of Cu on the martensitic transformation and magnetic properties of Mn_(50)Ni_(40)In_(10) alloy

The structures, the martensitic transformations, and the magnetic properties are studied systematically in Mn50Ni40-xCuxIn10, Mn50-xCuxNi40In10, and Mn50Ni40In10-xCux alloys. The partial substitution of Ni by Cu reduces the martensitic transformation temperature, but has little influence on the Curie temperature of austenite. Comparatively, the martensitic transformation temperature increases and the Curie temperature of austenite decreases with the partial replacement of Mn or In by Cu. The magnetization difference between the austenite phase and the martensite phase reaches 70 emu/g in Mn50Ni39Cu1In10; a field-induced martensite-to-austenite transition is observed in this alloy.     

A first-principles study of the magnetic properties in boron-doped ZnO

First-principles calculations based on density functional theory are performed to study the origin of ferromagnetism in boron-doped ZnO. It is found that boron atoms tend to reside at Zn sites. The induced Zn vacancy is a key factor for ferromagnetism in Zn1-xBxO (0相似文献   

Evolution of structure and physical properties in Al-substituted Ba-hexaferrites

The investigations of the crystal and magnetic structures of the Ba Fe12-xAlx O19(x = 0.1–1.2) solid solutions have been performed with powder neutron diffractometry. Magnetic properties of the Ba Fe12-xAlx O19(x = 0.1–1.2) solid solutions have been measured by vibration sample magnetometry at different temperatures under different magnetic fields.The atomic coordinates and lattice parameters have been Rietveld refined. The invar effect is observed in low temperature range(from 4.2 K to 150 K). It is explained by the thermal oscillation anharmonicity of atoms. The increase of microstress with decreasing temperature is found from Rietveld refinement. The Curie temperature and the change of total magnetic moment per formula unit are found for all compositions of the Ba Fe12-xAlx O19(x = 0.1–1.2) solid solutions. The magnetic structure model is proposed. The most likely reasons and the mechanism of magnetic structure formation are discussed.