Magnetic properties and magnetocaloric effect in TbCo2-xFex compounds

Magnetic properties and magnetocaloric effect in TbCo2-xFex compounds are studied by DC magnetic measurement. With increasing content of Fe, the entropy changes decrease slightly, though the Curie temperature is tuned from 231 K （x = 0） to 303 K （x = 0.1）. Magnetic entropies of TbCo2 compound are calculated by using mean field approximation （MFA）. Results estimated by using Maxwell relation are consistent with that of MFA calculation. It is shown that the entropy changes are mainly derived from the magnetic entropy changes. The lattice has almost no contribution to the entropy change in the vicinity of phase transition.     

First-principles investigation of BAs and BxGa1-xAs alloys

First-principles investigation of BAs and BxGa1-xAs alloys Using first-principles calculations in the generalized gradient approximation, the electronic properties of BAs and BxGa1-xAs alloys are studied. At the Brillouin-zone centre, the lowest conduction band is the three-degenerate p-like Г15c state rather than s-like Г1c state, and the conduction band minimum （CBM） is along the A line between the Г and X points-at approximately 11/14（1,0,0）2π/a. With boron content at 0%-18.75%, BxGa1-xAs alloys have a small （2.6 eV） and relatively composition-independent band-gap bowing parameter, the band-gap increases monotonically by -18meV/B% with increasing boron content. In addition, the formation enthalpies of mixing for BxGa1-xAs alloys with boron content at 6.25% and 12.5% are calculated, and the large formation enthalpies may explain the difficulty in alloying boron to GaAs.     

Alloying and magnetic disordering effects on phase stability of Co2 YGa (Y=Cr,V, and Ni) alloys: A first-principles study

The alloying and magnetic disordering effects on site occupation, elastic property, and phase stability of Co$_{2}Y$Ga ($Y={\rm Cr}$, V, and Ni) shape memory alloys are systematically investigated using the first-principles exact muffin-tin orbitals method. It is shown that with the increasing magnetic disordering degree $y$, their tetragonal shear elastic constant $C'$ (i.e., $(C_{11}-C_{12})/2$) of the $L2_{1}$ phase decreases whereas the elastic anisotropy $A$ increases, and upon tetragonal distortions the cubic phase gets more and more unstable. Co$_{2}$CrGa and Co$_{2}$VGa alloys with $y\geq0.2$ thus can show the martensitic transformation (MT) from $L2_{1}$ to $D0_{22}$ as well as Co$_{2}$NiGa. In off-stoichiometric alloys, the site preference is controlled by both the alloying and magnetic effects. At the ferromagnetism state, the excessive Ga atoms always tend to take the $Y$ sublattices, whereas the excessive Co atom favor the $Y$ sites when $Y={\rm Cr}$, and the excessive $Y$ atoms prefer the Co sites when $Y={\rm Ni}$. The Ga-deficient $Y={\rm V}$ alloys can also occur the MT at the ferromagnetism state by means of Co or V doping, and the MT temperature $T_{\rm M}$ should increase with their addition. In the corresponding ferromagnetism $Y={\rm Cr}$ alloys, nevertheless, with Co or Cr substituting for Ga, the reentrant MT (RMT) from $D0_{22}$ to $L2_{1}$ is promoted and then $T_{\rm M}$ for the RMT should decrease. The alloying effect on the MT of these alloys is finally well explained by means of the Jahn-Teller effect at the paramagnetic state. At the ferromagnetism state, it may originate from the competition between the austenite and martensite about their strength of the covalent banding between Co and Ga as well as $Y$ and Ga.     

Magnetic properties and magnetocaloric effect in NdxLa1-xFe11.5Al1.5 compounds

Effects of Nd-doping on the magnetic properties and magnetocaloric effects （MCEs） of NdxLa1-xFe11.5Al1.5 have been investigated. Substitution of Nd leads to a weakening of the antiferromagnetic （AFM） coupling and an enhancement of the ferromagnetic （FM） coupling. This in turn results in a complex magnetic behaviour for Nd0.2La0.8Fe11.5Al1.5 characterized by the occurrence of two phase transitions at ～188 K （PM AFM） and ～159 K （AFM-FM）. As a result, a table-like MCE （9 J/kg.K） is found in a wide temperature range （160-185 K） for a field change of 0-5T around the transition temperature, as evidenced by both the magnetic and calorimetric measurements. Based on the analysis of low-temperature heat capacity, it is found that the AFM-FM phase transition modifies the electron density significantly, and the major contribution to the entropy change comes from the electronic entropy change.     

Formation of quaternary all-d-metal Heusler alloy by Co doping fcc type Ni2MnV and mechanical grinding induced B2-fcc transformation

The structure of the all-d-metal alloy Ni$_{50-x}$Co$_{x}$Mn$_{25}$V$_{25}$ ($x = 0$-50) is investigated by using theoretical and experimental methods. The first-principles calculations indicate that the most stable structure of the Ni$_{2}$MnV alloy is face-centered cubic (fcc) type structure with ferrimagnetic state and the equilibrium lattice constant is 3.60 Å, which is in agreement with the experimental result. It is remarkable that replacing partial Ni with Co can turn the alloy from the fcc structure to the B2-type Heusler structure as Co content $x > 37$ by using the melting spinning method, implying that the d-d hybridization between Co/Mn elements and low-valent elements V stabilizes the Heusler structure. The Curie temperature $T_{\rm C}$ of all-d-metal Heuser alloy Ni$_{50-x}$Co$_{x}$Mn$_{25}$V$_{25}$ ($x > 37$) increases almost linearly with the increase of Co due to that the interaction of Co-Mn is stronger than that of Ni-Mn. A magnetic transition from ferromagnetic state to weak magnetic state accompanying with grinding stress induced transformation from B2 to the dual-phase of B2 and fcc has been observed in these all-d-metal Heusler alloys. This phase transformation and magnetic change provide a guide to overcome the brittleness and make the all-d-metal Heusler alloy interesting in stress and magnetic driving structural transition.     

Surface rumples and band gap reductions of cubic BaZrO3 (001) surface studied by means of first-principles calculations

Electronic properties of the (001) surface of cubic BaZrO$_{3}$ with BaO and ZrO$_{2}$ terminations have been studied using first-principles calculations. Surface structure, partial density of states, band structure and surface energy have been obtained. We find that the largest relaxation appears in the first layer of atoms, and the relaxation of the BaO-terminated surface is larger than that of the ZrO$_{2}$-terminated surface. The surface rumpling of the BaO-terminated surface is also larger than that of the ZrO$_{2}$-terminated surface. Results of surface energy calculations reveal that the BaZrO$_{3}$ surface is likely to be more stable than the PbZrO$_{3}$ surface.     

A novel yellow emitting phosphor Dy3+, Bi3+ co-doped YVO4 potentially for white light emitting diodes

Novel Y1 x yVO4:xDy3+,yBi3+(0.01 ≤ x ≤ 0.05,0 ≤ y ≤ 0.20) phosphors for light emitting diode(LED) were successfully synthesised by solid-state reaction.The calculation results of electronic structure show that YVO4 has a direct band gap with 3 eV at G.The top of the valence band is dominated by O 2p state and the bottom of the conduction band is mainly composed of O 2p and V 3d states.An efficient yellow emission under near-ultraviolet(365 nm) excitation is observed.Compared with the pure YVO4:Dy3+ samples,the Dy3+,Bi3+ co-doped samples show a more intensive emission peak(at 574 nm) and a new broad emission band(450-770 nm),due to the 4F9/2 6H13/2 transition of Dy3+ and the emission of the VO3 4 Bi3+ complex respectively.The optimum chromaticity index of Y1 x yVO4:xDy3+,yBi3+(0.01 ≤ x ≤ 0.05,0 ≤ y ≤ 0.20) is(0.447,0.497),which indicates that YVO4:Dy3+,Bi3+ has higher colour saturation than the commercial phosphor YAG:Ce3+.The effects of concentration of Dy3+,Bi3+,electric states and the photoluminescence properties are discussed in details.     

Synthesis and characterization of Ca2Sn1-xCexO4 with blue luminescence originating from Ce^4＋ charge transfer transition

Ce^4＋-doped Ca2SnO4 with a one-dimensional structure, which emits bright blue light, is prepared by using a solid-state reaction method. The x-ray diffraction results show that the Ce^4＋ ions doped in Ca2SnO4 occupy the Sn^4＋ sites. The excitation and emission spectra of Ca2Sn1-xCexO4 appear to have broad bands with peaks at - 268nm and -442nm, respectively. A long excited-state lifetime （-83μs） for the emission from Ca2Sn1-xCexO4 suggests that the luminescence originates from a ligand-to-metal Ce^4＋ charge transfer （CT）. The luminescent properties of Ca2Snl_xCexO4 have been compared with those of Sr2CeO4, which is the only material reported so far to show Ce^4＋ CT luminescence. More interestingly, it is observed that the emission intensity of Ca2Sn1-xCexO4 with a small doping concentration （x - 0.03） is comparable to that of Sr2CeO4 in which the concentration of active centre is 100%.     

Magnetic properties and magnetic entropy changes of La1-xPrxFe11.5Si1.5 compounds with 0≤x≤ 0.5

Magnetic properties and magnetic entropy changes in LaFe$_{11.5}$Si$_{1.5}$ have been investigated by partially substituting Pr by La. It is found that La$_{1 - x}$Pr$_{x}$Fe$_{11.5}$Si$_{1.5}$ compounds remain cubic NaZn$_{13}$-type structures even when the Pr content is increased to 0.5, i.e. $x = 0.5$. Substitution of Pr for La leads to a reduction in both the crystal constant and the Curie temperature. A stepwise magnetic behaviour in the isothermal magnetization curves is observed, indicating that the characteristic of the itinerant electron metamagnetic (IEM) transition above $T_{\rm C}$ becomes more prominent with the Pr content increasing. As a result, the magnetic entropy change is remarkably enhanced from 23.0 to 29.4\,J/kg$\cdot$K as the field changes from 0 to 5\,T, with the value of $x$ increasing from 0 to 0.5. It is more attractive that the magnetic entropy changes for all samples are shaped into high plateaus in a wide range of temperature, which is highly favourable for Ericsson-type magnetic refrigeration.     

Studies on high-moment soft magnetic FeCo/Co thin films

The dependences of soft magnetic properties and microstructures of the sputtered FeCo (=FeFeCo薄膜 溅射条件 软磁性 高饱和磁化强度FeCo film, sputtering conditions, high saturation magnetization, soft magnetic properties2005-10-263/7/2006 12:00:00 AMThe dependences of soft magnetic properties and microstructures of the sputtered FeCo （=Fe65Co35） films on Co underlayer thickness tCo, FeCo thickness tFeCo, substrate temperature Ts and taxget-substrate spacing dT-s are studied. FeCo single layer generally shows a high coercivity with no obvious magnetic anisotropy. Excellent soft magnetic properties with saturation magnetization μ0Ms of 2.35 T and hard axis coercivity Hch of 0.25 kA/m in FeCo films can be achieved by introducing a Co underlayer. It is shown that sandwiching a Co underlayer causes a change in orientation and reduction in grain size from 70 nm to about 10 nm in the FeCo layer. The magnetic softness can be explained by the Hoffmann＇s ripple theory due to the effect of grain size. The magnetic anisotropy can be controlled by changing dT-S, and a maximum of 14.3 kA/m for anisotropic field Hk is obtained with dT-S=18.0 cm.     

First-principles study on the electronic structure and optical properties of T12Cd2（SO4）3 and Rb2Cd2（SO4）3

With the help of ab initio full-potential linearized augmented plane wave （FPLAPW） method, calculating the electronic structure and linear optical properties is carried out for XCd2（SO4）3 （X =Tl, Rb）. The results show that Tl2Cd2（SO4）3 （TlCdS） has a larger band gap than Rb2Cd2（SO4）3 （RbCdS） and the energy bands for RbCdS are more dispersive than those of TlCdS. From their partial densities of states （PDOS）, we have observed that the hybridization between S ionic 2p and O atomic 2p orbitals forms SO4 ionic groups. The remarkable difference between RbCdS and TlCdS is, however, the degree of hybridization between cation （Tl and Rb） and its surrounding oxygen atoms. In the view of quantum chemistry, the strong p-d hybridization indicates the existence of their cation ionic bonds （Cd-O, Rb-O, and Tl-O）. The calculations of TlCdS and RbCdS show their optical properties to be less anisotropic. Their anisotropies in the optical properties mainly occur in a low photon energy region of 5-16 eV.     

Change in the magnetic ground state of LaFe11.4Al1.6 compound by the substitution of Mn for Fe

The structure and magnetic properties of La(Fe_{1-x}Mn_x)_{11.4}Al_{1.6} (0≤x≤0.25)compounds have been studied. The NaZn_{13}-type structure is preserved and the lattice parameter increases linearly with increasing the Mn concentration. The magnetic ground state changes from the antiferromagnetic to the spin-glass or the cluster-glass state by the substitution of Mn for Fe. Furthermore, a field-induced transition from cluster glass to ferromagnet is found for the samples with x=0.05 and 0.10.     

The magnetic and dielectric properties of multiferroic Sr- substituted Zn2-Y hexagonal ferrites

The magnetic and dielectric properties of Sr-substituted Zn2-Y hexagonal ferrites （Ba2-x SrxZn2Fe12O22, 1.0 〈 x ≤ 1.5） are studied in this paper. Sr substitution will lead to the variation of cation occupation, which influences both the magnetic and electric properties. As Sr content x rises from 1.0 to 1.5, magnetic hysteresis loop gets wider gradually and the permeability drops rapidly due to the transformation from ferrimagnetic to antiferromagnetic phase. Moreover, permittivity rises with increasing Sr content. Under a certain external magnetic field, the phase transition of helical spin structure of Ba0.5Srl.5Zn2Fe12O22 at about 295 K seems to open a possibility for the room-temperature ferroelectricity induced by magnetic field. But its low resistivity prevents the observation of ferroelectric and magnetoelectric properties at room-temperature.     

A fabrication and magnetic properties study on Al doped Zn0.99Co0.01O dilution ferromagnetic semiconductors

This paper reports that a chemical method is employed to synthesize Co and Al co-doped ZnO,namely,Zn0.99 x Co0.01 Al x O dilution semiconductors with the nominal composition of x = 0,0.005 and 0.02.Structural,magnetic and optical properties of the produced samples are studied.The results indicate that samples sintered in air under the temperatures of 500 C show a single wurtzite ZnO structure and the ferromagnetism decreases with the increase of Al.Photoluminescence spectra of different Al-doped samples indicate that increasing Al concentration in Zn0.99 x Co0.01 Al x O results in a decrease of Zn i,which resembles the trend of the ferromagnetic property of the corresponding samples.Therefore,it is deduced that the ferromagnetism observed in the studied samples originates from the interstitial defect of zinc(Zni) in the lattice of Co-doped ZnO.     

Electronic structure and optical properties of In-doped SrTiO3 by density function theory

The effect of In doping on the electronic structure and optical properties of SrTiO3 is investigated by the first-principles calculation of plane wave ultra-soft pseudo-potential based on the density function theory （DFT）. The calculated results reveal that due to the hole doping, the Fermi level shifts into valence bands （VBs） for SrTi1-x InxO3 with x = 0.125 and the system exhibits p-type degenerate semiconductor features. It is suggested according to the density of states （DOS） of SrTi0.875In0.125O3 that the band structure of p-type SrTIO3 can be described by a rigid band model. At the same time, the DOS shifts towards high energies and the optical band gap is broadened. The wide band gap, small transition probability and weak absorption due to the low partial density of states （PDOS） of impurity in the Fermi level result in the optical transparency of the film. The optical transmittance of In doped SrTiO3 is higher than 85% in a visible region, and the transmittance improves greatly. And the cut-off wavelength shifts into a blue-light region with the increase of In doping concentration.     

The electric and magnetic properties of epitaxially grown A0.5-xLaxSr0.5MnO3 （A=Pr, Nd） thin film

The epitaxial （single crystal-like） Pr0.4La0.1Sr0.5MnO3 （PLSMO） and Nd0.35La0.15Sr0.5MnO3 （NLSMO） thin films are prepared and characterized, and the electric and magnetic properties are examined. We find that both PLSMO and NLSMO have their own optimum deposition temperature （To） in their growing into epitaxial thin films. When the deposition temperature is higher than To, a c-axis oriented but polycrystalline thin film grows; when the deposition temperature is lower than To, the thin film tends to be a-axis oriented and also polycrystalline. The most important point is that for the epitaxial PLSMO and NLSMO thin films the electronic phase transitions are closely consistent with the magnetic phase transitions, i.e. an antiferromagnetic phase corresponds to an insulating state, a ferromagnetic phase corresponds to a metallic state and a paramagnetic phase corresponds to a semiconducting state, while for the polycrystalline thin films the electronic phase transitions are always not consistent with the magnetic transitions.     

Effect of Co substitution on magnetic properties and magnetic entropy changes in LaFe11.83Si0.94Al0.23 compounds

Effect of Co substitution on magnetic properties and magnetic entropy changes in LaFe_{11.83}Si_{0.94}Al_{0.23} compounds has been investigated by means of magnetization measurements. X-ray diffraction shows the prepared compounds to be single phase with the cubic NaZn_{13}-type structure. Substitution of Co for Fe leads to an increase of Curie temperature of the material. The magnetic entropy changes in LaFe_{11.83}Si_{0.94}Al_{0.23} and LaFe_{11.03}Co_{0.80}Si_{0.94}Al_{0.23} compounds are 21.8J/(kg·K) to 16.9J/(kg·K) under a magnetic field change of 0－5T at Curie temperature, respectively. Giant magnetic entropy changes are attributed to the higher magnetization and the rapid change in magnetization at Curie temperature.     

硫化锌纳米管稳定性、电子性质和磁性质的比较研究

用第一性原理方法系统地研究硫化锌纳米管的稳定性、电子性质和掺杂磁性质.比较三种纳米管的稳定性.研究表明,六边形截面的双壁管的稳定性最高,相同截面的单壁管稳定性次之,而圆截面的之字形和扶手椅纳米管稳定性最低.电子能带结构计算表明它们都是直接带隙半导体.纳米管表面氢吸附后,六边形截面的单壁管转变为间接带隙半导体.研究了磁性原子掺杂六边形截面管的磁性质.发现掺杂纳米管的形成能比纯纳米管的形成能低,说明掺杂过程是一个放热反应.纳米管的总磁矩等于掺杂的磁性原子的磁矩.这些单掺杂纳米管在可调磁的新材料方面有潜在的应用价值.     

Determination of conduction band edge characteristics of strained Si/Si1-xGex

The feature of conduction band （CB） of Tensile-Strained Si（TS-Si） on a relaxed Si1-xGex substrate is systematically investigated, including the number of equivalent CB edge energy extrema, CB energy minima, the position of the extremal point, and effective mass. Based on an analysis of symmetry under strain, the number of equivalent CB edge energy extrema is presented; Using the K.P method with the help of perturbation theory, dispersion relation near minima of CB bottom energy, derived from the linear deformation potential theory, is determined, from which the parameters, namely, the position of the extremal point, and the longitudinal and transverse masses （m1^＊ and mt^＊）are obtained.