The first-principles study of ferroelectric behaviours of PbTiO3/SrTiO3 and BaTiOn/SrTiO3 superlattices

We have performed the first-principles calculation to investigate the origins of ferroelectricities and different po- larization behaviours of superlattices BaTiO3/SrTiO3 and PbTiO3/SrTiO3. The density of state （DOS） and electronic charge profiles show that there are strong hybridizations between atoms Ti and O and between atoms Pb and O which play very important roles in producing the ferroelectricities of superlattices BaTiO3/SrTiO3 and PbTiO3/SrTiO3. Ow- ing to the decline of internal electric field in SrTiO3 （ST） layer, the tetragonality and polarizations of superlattices decrease with increasing the fraction of SrTiO3 in the superlattices. We find that the polarization of PbTiO3/SrTiO3 is largerthan that of BaTiO3/SrTiO3 at the same ratio of components, because the polarization mismatch between PbTiO3 and SrTiO3 is larger than that between BaTiO3 and SrTiO3. The polarization and tetragonality are en- hanced with respect to those of bulk tetragonal BaTiO3 in the superlattices BaTiO3/SrTiO3, while the polarization and tetragonality are reduced with respect to those of bulk tetragonal PbTiO3 in superlattices PbTiO3/SrTiO3.     

Tm^3＋-doped Ga2O3-GeO2-Bi2O3-PbO（PbF2） Glasses for 1.47-μm Optical Amplifications

We report the spectroscopic properties and thermal stability of Tm^3＋-doped Ga2O3-GeO2-Bi2O3-PbO（PbF2） glasses for 1.47-μm optical amplifications. Effects of PbF2 doping on the optical properties and thermal stability of Tm^3＋ -doped gallate-germanium-bismuth-lead glass are inestigated. The measured peak wavelength and full width at half-maximum of the fluorescence are 1465nm and - 120 nm, respectively： Siguificant enhancement of the 1.47-μm emission and the lifetime of a a^3H4 level with increasing PbF2 doping have been observed. The presence of GeO2 provides two potentials of increasing the thermal stability and shortening the ultraviolet cutoff band of host glasses.     

Debye Temperature of the MgCNi3 Superconductor

We have determined the Dabye temperature of the MgCNi3 superconductor by using the Rietveld refinement method based on the powder x-ray diffraction data.MgCNi3 crystallizes in the cubic perovskite structure with space group Pm3m and lattice constant a=3.8089A.The temperature factors of the atoms Mg,C and Ni are 0.52,0.45 and 0.44,respectively.The Debye temperature of MgCNi3 is calculated to be ΘD=440K.     

Energy Spectra,g Factors and Their Pressure—Induced and ／or Thermal Shifts of SrTiO3：Cr^3＋ and SrTiO3：Mn^4＋ I：energy Spectra and g Factors at Normal Pressure

With the strong-field scheme and cubic bases,the complete d^3 energy matrix in a tetragonally distorted cubic-field has been constructed.By diagonalizing this matrix,the energy spectra of SrTiO3:Cr^3 and SrTiO3:Mn^4 at normal pressure and various temperatures have been calculated.Correspondingly,the FORTRAN program calculating the g factor of the ground state has been worked out.By using the program and the wavefunction obtained from diagonalizing the complete energy matrix,the g factors of the ground state of SrTiO3:Cr^3 and SrTiO3:Mn^4 at normal pressure and room temperature have been evaluated.The calculated results are in good agreement with the optical-spectral and EPR experimental data.The comparison and analysis of the results of two crystals have been made.It is demonstrated that the covalency of the bonding between Mn^4 and ligands(O^2-) in SrTiO3:Mn^4 is stronger than the one of the bonding between Cr^3 and ligands(O^2-)in SrTiO3:Cr^3 .It is shown that the obtained wavefunctions and values of parameters are reasonable.     

Energy Spectrum of La3Lu2Ga3O12：Cr^3＋ and Its Pressure-Induced R-Line-Shift Reversal

By means of both the theory for pressure-induced Shifts （PS） of energy spectra and the theory for shifts of energy spectra due to electron-phonon interaction （EPI）, the normal-pressure energy spectra of α and β centers of Cr^3＋ ions for LLGG：Cr^3＋ and the PS＇s of R1 lines and U band of these centers have been calculated at 10 K, respectively. The total calculated results are in very good agreement with the experimental data. For LLGG：Cr^3＋, the pressureinduced low-high crystal-field transition and the reversal of R1-line PS take place. The pressure-dependent variation of Rmix^ei （2E - 4T2） [mixing-degree of （t2^2 （^3T1）e^4T2） and （t2^3 E） base-wavefunctions in the wavefunction of R1 state without EPI] plays a key role for the reversal of R1-line PS. The behavior of the pure electronic PS of R1 line is quite different from that of the PS of R1 line due to EPI. It is the combined effect of them that gives rise to the total PS of R1 line. The comparison between R1-line PS＇s of GSGG：Cr^3＋ and LLGG：Cr^3＋ has been made. It is found that a peak of R1-line PS appears at Rmix^ei （^2E - ^4T2） ≈ 0.08.     

Photoluminescence properties of Y_(0.75-x)Gd_xAl_(0.10)BO_3:Eu_(0.10)~(3+),0.05R~(3+)(R= Sc,Bi) (0.00 ≤ x ≤ 0.45)

Y 0.75 -x Gd x Al 0.10 BO 3 :Eu0.10 3+, 0.05R 3+ (R=Sc, Bi) (0.00 ≤ x ≤ 0.45) powder samples are prepared by solid-state reaction and their luminescence properties are investigated. With the replacement of Y 3+ ions by Sc 3+ (or Bi 3+ ) and Gd 3+ ions in (Y,Al)BO 3 :Eu, the intensities of emission at 254 and 147 nm are remarkably improved, because Sc 3+ ions can absorb UV light and transfer the energy to Eu 3+ ions efficiently. Moreover, Gd 3+ and Bi 3+ ions act as an intermediate "bridge" between the sensitizer and the activator (Eu 3+ ) in energy transfer to produce light in the (Y, Gd)BO 3 :Bi 3+ , Eu 3+ system more effectively. After doping an appropriate concentration of Gd 3+ into Y 0.50 Gd 0.25 Al 0.10 BO 3 :Eu0.01 3+ , Bi0.05 3+ , the emission intensity reaches its maximum, which is nearly 110% compared with the red commercial phosphor (Y,Gd)BO 3 :Eu and better chromaticity coordinates (0.650, 0.350) are obtained.     

First principles study on the ferroelectricity of the perovskite ABO3 ferroelectrics

In order to understand well the different ferroelectric behaviour of quantum paraelectrics and ferroelectrics and the origin of the ferroelectricity of the solid solution KTa0.5Nb0.5O3(KTN),we calculated the electronic structure of CaTiO3,BaTiO3 and KTN by first principles calculation.From total energy analysis,it is shown that,with increasing cell volume,the crystals (CaTiO3,SrTiO3) will have a ferroelectric instability.For BaTiO3,the ferroelectricity will disappear as the cell volume is decreased.From the density of states analysis,it is shown that the hybridization between B d and O p is very important for the ferroelectric stability of ABO3 perovskite ferroelectrics.This is consistent with the analysis of band structure.     

Growht and defects in YbxY1—xAl3（BO3）4 crystals

YbxY1-xAl3(BO3)4(x=0.1,0.07 and 0)crystals have been grown by the flux method.The growth defects of YbxY1-xAl3(BO3)4 crystals were detected by X-ray topography.It is found that the perfcetion of YbYAB crystal with low Yb dopant is better than that with high Yb dopant.In Yb0.1Y0.9Al3(BO3)4 crystal,growht bands,growth boundaries,grown-in dislocations and inclusions were observed.Howver,the densities of growth defects for Yb0.07Y0.93Al3(BO3)4 and YAl3(BO3)4 are low and no obvious inclusions are observed in these crytals.In addition,growth twins wrer detected in YbxY1-xAl3(BO3)4 crystal by using the chemical etching method.It is found that the growth twins occur frequently in Yb0.01Y0.9Al3(BO3)4 crystal whereas no growth twin appears in YAl3(BO3)4 crystal. Based on the experimental observations,the formation mechanism of growth twins is discussed.In the meantime,the effective measures for reducing the growth twins and defects are proposed.2001 Elsevier Science B.V.All rights reserved.     

Upconversion luminescence of Tm^3＋/Yb^3＋ codoped oxyfluoride glasses

Novel oxyfluoride glasses are developed with the composition of 30SiO2-15Al2O3-28PbF2-22CdF2-0.1TmF3 - xYbF3 - （4.9 - x） AlF3（x=0, 0.5, 1.0, 1.5, 2.0） in tool fraction, Furthermore, the upconversion luminescence characteristics under a 970nm excitation are investigated. Intense blue, red and near infrared luminescences peaked at 453nm, 476nm, 647nm and 789nm, which correspond to the transitions of Tm^3＋： ^1D2 →^3F4, ^1G4 →^3H6, ^1G4 →^3F4, and ^3H4 →^3H6, respectively, are observed. Due to the sensitization of Yb^3＋ ions, all the upconversion luminescence intensities are enhanced considerably with Yb^3＋ concentration increasing. The upconversion mechanisms are discussed based on the energy matching rule and quadratic dependence on excitation power. The results indicate that the dominant mechanism is the excited state absorption for those upconversion emissions.     

Anomalous magnetostrictive effects in （La1—xTbx）2／3Sr1／3 MnO3

A series of (La_{1-x}Tb_x)_{2/3}Sr_{1/3}MnO_3 polycrystalline samples has been studied by means of x-ray diffraction, magnetostriction, and thermal expansion measurements. It has been found that this series undergoes a phase transition from a rhombohedral to an orthorhombic form at the doping level x≈0.20 at room temperature accompanied by an anisotropic magnetostriction up to －50×10^{-6} under a magnetic field of 1T. The linear and volume magnetostrictions vary with chemical composition, even change sign. At T=80K, the magnetostrictions for the samples of x=0.20 and 0.40 exhibit different behaviours. The sample of x=0.20 has positive volume and linear magnetostrictions and a negative anisotropic magnetostriction, while the sample of x=0.40 has an opposite behaviour. The magnitude of volume magnetostriction for both the samples is essential (～10^{-4}) at T=80K under a magnetic field of 4T. We conclude that these anomalous effects are due to the charge delocalization and the structural phase transition between orthorhombic and rhombohedral forms induced by the applied magnetic field.     

Colossal Magnetoresistive p—n Junctions of Te—Doped LaMnO3／Nb—doped SrTiO3

We have fabricated colossal magnetoresistive (CMR) p-n unctions made of Te-doped LaMnO3 and Nb_dopoed SrTiO3 with laser molecular beam epitaxy.The I-V characteristics of the La 0.9Te0.1MnO3/SrNb 0.01Ti0.99O3p-n junctions as a function of applied magnetic field(0-5T) wrer experimentally studied in the temperature range 77-300K.The results indicate that the p-n junction exhibited the CMR behaviour.The magnetoresistance (MR) is positive at 220K and 300K,while it displays a negative MR at 77K.For a positive bias.the MR ratios (ΔR/R0,ΔR=RH-R0)are 7.5% at 0.1T and 18% at 5T for 300K,5%at 0.1T and 33%at 5T for 220K,for 300K,5.1%at 0.1T and 15%at 3T for 220K-19%at 0.1T and -72% at 5T for 77K,The CMR behaviour of the p-n junction is different from those of the LaMnO3 compound family.     

Improved multiferroic properties of La-doped 0.6BiFeO3—0.4SrTiO3 solid solution ceramics

The 0.6（Bi1-xLax）FeO 3-0.4SrTiO 3（x = 0,0.1） multiferroic ceramics are prepared by a modified Pechini method to study the effect of substitution of SrTiO3 and La in BiFeO3.The X-ray diffraction patterns confirm the single phase characteristics of all the compositions each with a rhombohedral structure.The magnetic properties of the ceramics are significantly improved by a solid solution with SrTiO3 and substitution of La.The values of the dielectric constant ε r and loss tangent tan δ of all the samples decrease with increasing frequency and become constant at room temperature.The La-doped 0.6BiFeO3-0.4SrTiO3 ceramics exhibit improved dielectric and ferroelectric properties,with higher dielectric constant enhanced remnant polarization（Pr） and lower leakage current at room temperature.Compared with a anti-ferromagnetic BiFeO3 compound,the 0.6（Bi0.9La0.1）FeO3-0.4SrTiO3 sample shows the optimal ferromagnetism with remnant magnetization M r ～ 0.135 emμ/g and ferroelectricity with Pr ～ 5.94 μC/cm 2 at room temperature.     

Energy Spectra,g Factors and Their Pressure—induced and ／or Thermal Shifts of SrTiO3：Cr^3＋ and SrTiO3：Mn^4＋ Ⅱ：Pressure Effects on Ground_State g Factor and Splittings of t2^32E and t2^34A2 of Sr

By using the wavefunctions obtained from diagonalizing the complete d^3 energy matrix at normal and various pressures,the g factor of the ground state of SrTiO3:Cr^3 and its pressure-induced shift have been microscopically calculated.Only by taking the local strains around Cr^3 in SrTiO3:Cr^3 (which are about twice the bulk ones)and corresponding P-χ dependence,can we obtain a good agreement etween the calculated result of pressure-induced shift of ground-state g factor and the experimental one.The physical origins of this pressure-induced shift have been explained.It is found that the change of Dq^-1 with pressure makes main contribution to the pressure-induced shift of ground-state g factor of SrTiO3:Cr^3 .By using the wavefunctions obtained from diagonalizing the complete d^3 energy matrix at normal pressure,the relevant matrix elements and accordingly strain-induced splittings of t2^32E and t2^34A2 of SrTiO3:Cr^3 have been calculated.The important results of Yc.Zc,Pc and Qc have also been evaluated.It is the admixtures of basic wavefunctions resulted from the spin-orbit interaction and /or Coulomb interaction and /or Kramers degeneracy that make the strain-induced splittings of the levels nonzero.It is found that there are nonvanishing matrix elements of operators T2ξ between wavefuncgtions with positive Ms and those with negative Ms′ and those with negative ms′,which have important effects on the strain-induced splittings of the levels.     

The transverse laser induced thermoelectric voltages in step flow growth （1-x）Pb(Mg1/3Nb2/3)O3-xPbTiO3 thin films

This paper reports that the transverse laser induced thermoelectric voltages (LITV) are observed for the first time in the step flow growth (1-x)Pb(Mg1/3Nb2/3)O3-xPbTiO3 (PMN-PT,x = 0.20, 0.33, 0.50) thin films deposited on vicinal-cut strontium titanate single crystal substrates. Because lead magnesium niobate-lead titanate is a solid solution of lead magnesium niobate (PMN) and lead titanate (PT), there are two types of signals. One is wide with a time response of a microsecond, and the other superimposed with the wide signal is narrow with a time response of a nanosecond. The transverse LITV signals depend on the ratio of PMN to PT drastically. Under the irradiation of 28-ns pulsed KrF excimer laser with the 248-nm wavelength,the largest induced voltage is observed in the 0.50Pb(Mg1/Nb2/3)O3-0.50PbTiO3 films. Moreover, the effects of film thickness, substrates, and tilt angles of substrates are also investigated.     

EXAFS research on Nd2O3 nanoparticles modified by AOT

The Nd2O3 nanoparticles which modified by AOT was prepared using micrioemulsion method in the system of water /xylene.L3 edge XAFS was used to determine the difference of the local structure arund Nd^3 ion and the electrical structure between the nanocystalline Nd2O3 and the coarse bulk microcrystalline Nd2O3.It was found that Nd-O distance increased with the form of nanocrystallite and the intensity of absorption edge also enhanced at the same time.     

Upconversion properties of Er^3＋/Yb^3＋ co-doped TeO2-Nb2O5-Li2O glasses

The Er^3＋/Yb^3＋ co-doped TeO2-Nb2O5-Li2O glass is prepared by conventional melting method, and its upconversion spectra are measured. The intense green upconversion luminescence upon excitation with a 976 nm laser diode is observed with the naked eyes. The dependence of luminescence intensity on the ratio of Yb^3＋/Er^3＋ is discussed in detail, and the relationship between the ratio of green luminescence intensity to red luminescence intensity and the ratio of Yb^3＋/Er^3＋ is also studied, The luminescence intensity increases with the ratio of Yb^3＋/Er^3＋ increasing. The ratio of Yb^3＋/Er^3＋ plays a more important role than the concentration of Er^3＋ in determining the upconversion luminescence intensity. The ratio of green luminescence intensity to red luminescence intensity reaches a maximum when ratio of Yb^3＋/Er^3＋ is 3. Thus the glass could be one of the potential candidates for LD pumping solid-state lasers.     

Analysis of （1, 2） （1, 3） and （2, 3） Bands in the c^3Ⅱu- b^3Ⅱg System of P2

We investigate the high resolution absorption spectroscopy of P2 radical, generated in ac glow discharge of PC13 buffered with helium, using optical heterodyne magnetic rotation enhanced concentration modulation spectroscopy in the visible region. The （1, 2）, （1, 3） and （2, 3） bands of c^3Ⅱu- b^3Ⅱg in the range 16620-17860cm^-1 are observed and their 3II2 3II2 subbands are rotationally analysed. A set of effective molecular constants for the Ω= 2 component of the states involved are determined.     

Synthesis and characterization of Sr3Al2O6：Eu2＋, Dy3＋ phosphors prepared by sol-gel-combustion processing

A type of red luminescent Sr3Al2O6:Eu2+, Dy3+ phosphor powder is synthesised by sol-gel-combustion processing, with metal nitrates used as the source of metal ions and citric acid as a chelating agent of metal ions. By tracing the formation process of the sol-gel, it is found that it is necessary to reduce the amount of NO3- by dropping ethanol into the solution for forming a stable and homogeneous sol-gel. Thermogravimetric and Differential Scanning Calorimeter Analysis, x-ray diffractionmeter, scanning electron microscopy and photoluminescence spectroscopy are used to investigate the luminescent properties of the as-synthesised Sr3Al2O6:Eu2+, Dy3+. The results reveal that the Sr3Al2O6 crystallises completely when the combustion ash is sintered at 1250 C. The excitation and the emission spectra indicate that the excitation broadband lies mainly in a visible range and the phosphors emit a strong light at 618 nm under the excitation of 472 nm. The afterglow of (Sr0.94Eu0.03Dy0.03)3Al2O6 phosphors sintered at 1250 ℃ lasts for over 1000 s when the excited source is cut off.     

Electronic Structures of the Filled Tetrahedral Semiconductor Li3AlN2

The first-principles total energy calculations with the local density approximation （LDA） and the plane wave pseudopotential method are employed to investigate the structural properties and electronic structures of Li3AlN2. The calculated lattice constants and internal coordination of atoms agree well with the experimental results. Detailed studies of the electronic structure and the charge-density redistribution reveal the features of the strong ionicity bonding of Al-N and Al-Li, and strong hybridizations between Li and N in Li3AlN2. Our band structure calculation verifies Li3AlN2 is a direct gap semiconductor with the LDA gap value of about 2.97eV and transition at Г.     

Multi-wafer 3C—SiC heteroepitaxial growth on Si(100) substrates

<正>Epitaxial growth of semiconductor films in multiple-wafer mode is under vigorous development in order to improve yield output to meet the industry increasing demands.Here we report on results of the heteroepitaxial growth of multi-wafer 3C-SiC films on Si(100) substrates by employing a home-made horizontal hot wall low pressure chemical vapour deposition(HWLPCVD) system which was designed to be have a high-throughput,multi-wafer(3×2-inch) capacity. 3C-SiC film properties of the intra-wafer and the wafer-to-wafer including crystalline morphologies,structures and electronics are characterized systematically.The undoped and the moderate NH3 doped n-type 3C-SiC films with specular surface are grown in the HWLPCVD,thereafter uniformities of intra-wafer thickness and sheet resistance of the 3C-SiC films are obtained to be 6%~7%and 6.7%~8%,respectively,and within a run,the deviations of wafer-to-wafer thickness and sheet resistance are less than 1%and 0.8%,respectively.