Structural and physical properties of undoped and nickel-doped BaFe2-xNixAs2（x = 0,0.04） single crystals

<正>Single crystals of undoped and nickel-doped BaFe_(2-x)Ni_xAs_2(x=0,0.04) have been grown by FeAs self-flux method.The maximum dimension of the crystal is as large as ~ 1 cm along the ab plane.The crystalline topography of a cleaved crystal surface is examined by scanning electron microscope(SEM).By x-ray powder diffraction(XRD) experiments using pure silicon as an internal standard,precise unit cell parameters(tetragonal at room temperature) are determined:a = 3.9606(4) A(1 A=0.1 nm),c = 13.015(2) A for BaFe_(1.96)Ni_(0.04)As_2 and a = 3.9590(5) A,c = 13.024(1) A for BaFe_2As_2.DC magnetization and transport measurements are performed to check superconducting transition(T_c=15 K for x=0.04) and other subtle anomalies.For BaFe_(0.96)Ni_(0.04)As_2 crystal,the resistance curve at normal state shows two distinct anomalies associated with spin and structure transitions,and its magnetization data above ~ 91 K exhibit a linear temperature dependence due to spin density wave(SDW) instability.     

R3(Fe1-xCox)29-yCry(R=Gd,Sm)化合物相稳定性研究

在制备出Gd₃(Fe_1-xCo_x)_29-yCr_{y化合物基础上，成功制备出Sm3(Fe1-xCox)29 -yCry化合物，通过x射线衍射和热磁分析对R3(Fe1-x< /sub>Co x)29-yCry 关键词： 3(Fe1-xCox)29-yCry化合物')" href="#">R3(Fe1-xCox)29-yCry化合物 相结构 单轴磁晶各向异性}     

Crystal structure and magnetic properties of Nd（Mn1-xFex）2Si2 compounds

X-ray powder diffraction,resistivity and magnetization studies have been performed on polycrystalline Nd(FexMn1-x)2Si2 (0 ≤ x ≤ 1) compounds which crystallize in a ThCr2Si2-type structure with the space group I4/mmm.The field-cooled temperature dependence of the magnetization curves shows that,at low temperatures,NdFe2Si2 is antiferromagnetic,while the other compounds show ferromagnetic behaviour.The substitution of Fe for Mn leads to a decrease in lattice parameters a,c and unit-cell volume V .The Curie temperature of the compounds first increases,reaches a maximum around x = 0.7,then decreases with Fe content.However,the saturation magnetization decreases monotonically with increasing Fe content.This Fe concentration dependent magnetization of Nd(FexMn1-x)2Si2 compounds can be well explained by taking into account the complex effect on magnetic properties due to the substitution of Mn by Fe.The temperature’s square dependence on electrical resistivity indicates that the curve of Nd(Fe0.6Mn0.4)2Si2 has a quasi-linear character above its Curie temperature,which is typical of simple metals.     

FORMATION AND MAGNETIC PROPERTIES OF NEW COMPOUNDS R3Fe29-xCrx(R=Y,Ce,Nd,Sm,Gd,Tb,and Dy)

A systematic investigation of structure and magnetic properties of the new R₃Fe_29-xCr_x compounds(R=Y,Ce,Nd,Sm,Gd, Tb,and Dy)has been performed. The Curie temperature of R₃Fe_29-xCr_x increased with increasing atomic number fromR=Ce to Gd and de creased from Gd to Dy. The saturation magnetization of R₃Fe_29-xCr_x at 4.2 K decreased gradually with increasing atomic number from R=Y to Dy,except for Ce. The spin reorientations of the easy magnetization d irection were observed at around 230 K for Nd₃Fe_24.5Cr_4.5 and 180 K for Tb₃Fe_28.0Cr_1.0,and the magnetohistory effects were obser ved for Nd₃Fe_24.5Cr_4.5 and Sm₃Fe_24.0Cr_5.0 in a low field of about 0.04 T. First order magnetization process occurs in magnetic field of around 2.3 T at room temperature for Tb₃Fe_28.0Cr_1.0. The saturation magnetization of Y₃Fe_27.2Cr_1.8 at 4.2 K is 52.2μ_B/f.u., which corresponds to an average magnetic moment of 1.92μ_B per each Fe atom.     

First-Principles Study of Hole-Doped Superconductors RNiO2（R=Nd,La, and Pr）

Recent experiments have found that in contrast to the nonsuperconducting bulk RNiO₂（R=Nd,La,and Pr）,the strontium-doped R_1-xSr_xNiO₂ thin films show superconductivity with the critical temperature T_c of 9–15 K at x=0.2,whose origin of superconductivity deserves further investigation.Based on first-principles calculations,we study the electronic structure,lattice dynamics,and electron–phonon coupling （EPC） of the undoped and doped RNiO₂     

Novel photoluminescence properties of InAlO3（ZnO）m superlattice nanowires

One-dimension InAlO 3 (ZnO) m superlattice nanowires were successfully synthesized via chemical vapor deposition.Transmission electron microscopy measurements reveal that the nanowires have a periodic layered structure along the 0001 direction.The photoluminescence properties of InAlO 3 (ZnO) m superlattice nanowires are studied for the first time.The near-band-edge emissions exhibit an obvious red shift due to the formation of the localized tail states.The two peaks centered at 3.348 eV and 3.299 eV indicate a lever phenomenon at the low-temperature region.A new luminescence mechanism is proposed,combined with the special energy band structure of InAlO 3 (ZnO) m.     

Geometric,stable and electronic properties of Aun-2Y2（n=3-8） clusters

Employing first-principles methods,based on the density function theory,and using the LANL2DZ basis sets,the ground-state geometric,the stable and the electronic properties of Aun-2Y2 clusters are investigated in this paper.Meanwhile,the differences in property among pure gold clusters,pure yttrium clusters,gold clusters doped with one yttrium atom,and gold clusters doped with two yttrium atoms are studied.We find that when gold clusters are doped by two yttrium atoms,the odd-even oscillatory behaviours of Aun-1Y and Aun disappear.The properties of Aun-2Y2 clusters are close to those of pure yttrium clusters.     

R2(Fe1-xAlx)14B的内禀磁性和永磁性能(R=Nd和Y)

本文研究了Al在R₂(Fe_1-xAl_x)₁₄B多元合金中的固溶度(R=Nd和Y),当x<0.1时,可形成四方结构。研究了在此类合金中,饱和磁化强度、居里温度、磁晶各向异性等内禀磁性,以及矫顽力和磁能积等永磁性能随Al含量的变化。发现以Al代换Fe时,使铁次点阵的磁晶各向异性出现极值;同时以Al代换Fe时,可使磁体的矫顽力显著提高。以Co和Al同时对Fe进行代换,制造成分约为Nd_16.5B _关键词：     

Single crystal growth and characterizations of iron arsenide superconductor BaFe2-xNixAs2（0.0≤x≤0.12）

A series of big single crystals of BaFeFe_2-xNi_xAs₂ have been prepared by the FeAs self-flux method, with nominal nickel doping x = 0--0.12. The dimensions of the cleaved crystals are over 10~mm along ab plane and ～ 2~mm in maximum along the c direction. The measurements of x-ray diffraction, electrical resistance and magnetic property are carried out on the crystals. For the undoped parent compound BaFe₂As₂, both resistance and magnetization data display an anomaly associated with spin density wave and/or structural phase transition, with the transition temperatures at ～ 138~K. For Ni-doped BaFe_2-xNi_xAs₂ crystals, the superconducting critical temperature T_c ranges from 4.3~K for x=0.06 sample to 20~K for the optimally doped x=0.10 crystal.     

Relativistic density functional investigation of UX6（X=F,Cl,Br and I）

The molecular structures and the vibrational frequencies of uranium hexahalides UX 6(X=F,Cl,Br and I) molecules are investigated by using local density approximation(LDA) and generalised gradient approximation(GGA) functions(BP,BLYP and RPBE) in combination with two different relativistic methods(scalar and scalar+spin-orbit relativistic effects).The calculated results show that the differences are trivial between scalar and scalar+spin-orbit relativistic methods.The vibrational frequencies are also compared with existing experimental values,and overall,the RPBE approach gives the smallest error.The bond dissociation energies(BDEs) of UX 6 are computed by using the RPBE function,thereby obtaining exact vibrational frequencies.In addition,the calculated magnitudes of the spin-orbit effect on the BDE of UX 6(X=F,Cl,Br,and I) are found to be approximately-0.3198,-0.3218,-0.3609 and-0.4415 eV,respectively.     

稀土金属间化合物RFe2Zn20-xInx的结构属性研究

RFe₂Zn₂₀（R代表稀土元素）型稀土金属间化合物因其低稀土含量和良好的铁磁性,已成为铁磁材料的研究热点之一.添加第四组元对该系列化合物的晶体结构和材料性能会产生一定影响.利用晶格反演方法获得了一系列有效的原子间相互作用势,对三元RFe₂Zn₂₀和四元RFe₂Zn_20-xIn_x化合物进行原子级模拟计算.研究表明,随着稀土元素原子量的增加,三元体系的晶格参数和体积呈线性下降,第四组元引入与否对该线性关系无直接影响.第四组元In替代Zn时,择优占据16c晶位,占满16c后选择占据96g晶位,始终不占据48f晶位.择优占位的结论符合实验观测,并与晶格反演势分析的结果一致. 关键词： 原子间相互作用势 择优占位 晶体结构     

Atomistic simulation of site preference, Curie temperature, and lattice vibration of Nd2Co7 - xFex

The effects of Fe substitution for Co on the structural stability and the site preference of intermetallics Nd 2 Co 7-x Fe x with a hexagonal Ce 2 Ni 7-type structure are studied by using a series of interatomic pair potentials.In Nd 2 Co 7-x Fe x,Fe atoms are substituted for Co atoms with a strong preference for the 6h sites and the order of site preference is 6h,4e,4f,2a,and 12k.Calculated lattice parameters are found to be consistent with the reported results in the literature.The variation behaviour of the Curie temperature of Nd 2 Co 7-x Fe x is explained qualitatively by the exchange interaction model.The properties related to lattice vibration,such as phonon density of states and Debye temperature,are first evaluated for the Nd 2 Co 7-x Fe x compounds.     

Structure and Curie temperature of Y2Fe17-xCrx

The structures of Y2Fe17-xCrx are simulated by the ab initio potentials. The site preference of Cr atom in Y2Fe17 is evaluated and the order is determined as 4f, 12j, which is close to the experimental result. Based on the site preference behavior, the calculated parameters and the atom sites of Y-Fe-Cr system are studied. The result corresponds well to observed data. Further, the DOS of the relaxed structures are calculated and the variation in Curie temperature is explained qualitatively by the spin-fluctuation theory.     

NaZn13型Fe基化合物的结构和热力学性质研究

利用Chen-Mbius晶格反演获得的原子间相互作用势,对NaZn₁₃型Fe基金属间化合物进行原子级模拟研究.计算结果表明,Si原子和Co原子均优先占据96i晶位,Si原子和Co原子替代Fe原子后晶体平均结合能降低.随着Co含量的增加,LaFe_13-x-yCo_ySi_x和NdFe_13-x-yCo_ySi_x的晶格参数逐渐降低.声子态密度中,稀土原子主要激发低频模,Si原子主要激发高频模.LaFe_11.5-yCo_ySi_1.5化合物的德拜温度随Co含量的增加而增高. 关键词： 晶格反演 原子间相互作用势 热力学性质 磁致冷材料     

Electronic structure and magnetism of R(Fe,Si)12 (R = Y, Nd)

The newly developed full-potential linearized augmented plane wave (LAPW) and local orbitals (lo) based on standard APW methods are briefly introduced, and the structure and magnetic properties of R(Fe, Si)₁₂ compounds (R = Y, Nd) are calculated using the method. The distribution of Si at different sites is analyzed based on total energy of one crystal unit with structure having been optimized. The characters of magnetic moments, total density of states (TDOS) and partial density of states (PDOS) for different crystal sites Si occupies are obtained and analyzed. The results show that the total magnetic moments of RFe₁₀Si₂ (R = Y, Nd) are larger than those of RFe₁₀ M ₂ (M = Ti, V, Cr, Mn, Mo and W) and the hybridization mechanism is seen as follows. Si(8j) reduce the magnetic moments of Fe at three sites, however, Si(8f) mainly reduce the magnetic moments of Fe(8i) and Fe(8j) atoms. The Curie temperature is markedly enhanced by the introduction of Si atoms according to spin fluctuation of DOS at Fermi level.     

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.     

Theoretical study on the structure for R2Co17 (R=Y, Ce, Pr, Nd, Sm, Gd, Tb, Dy, Ho, Er) and R2Co17T (T=Be, C)

The structural stability of the intermetallic compounds R₂Co₁₇ and R₂Co₁₇T (T=Be, C) is tested by many means including random atom shifts, global deformations and high temperature disturbances under the control of the pair potentials. The structure type and crystal constants of R₂Co₁₇ and R₂Co₁₇Be are close to experimental results. The addition of Be and C in the interstice of R₂Co₁₇ causes a decrease of the cohesive energy, and Be and C only occupies the 9e interstitial site with the Th₂Zn₁₇-type structure or the 6h interstitial site with the Th₂Ni₁₇-type structure. All the above results indicate that the potentials are valid for studying the structural properties of these kinds of anisotropy materials.     

Paramagnetic resonance of Gd3+ ions in nonstoichiometric fluorite RxM1?xF2+x (R = Y, Gd; M = Ca, Cd)

EPR studies of Y_0.03Ca_0.97F_2.03: Gd³⁺ and Y_0.03Cd_0.97F_2.03: Gd³⁺ single crystals revealed the presence of Gd³⁺ ions embedded in yttrium clusters. The symmetry of the paramagnetic centers was determined, and the fine-structure parameters were estimated both experimentally and theoretically. __________ Translated from Fizika Tverdogo Tela, Vol. 47, No. 8, 2005, pp. 1398–1400. Original Russian Text Copyright ? 2005 by Vazhenin, Potapov, Gorlov, Nikiforov, Kazanskii, Ryskin.     

Structural analysis and crystal-field calculations of Nd^3＋ in Gdx Lu1-x TaO4（x = 0.85） polycrytalline

The crystal structural parameters of Nd 3+-doped rare earth orthotantalate Gd x Lu 1 x TaO 4(x = 0.85) are determined by applying the Rietveld refinement to its X-ray diffraction,and its emission and excitation spectra at 77 K are analysed.The relativistic model of ab initio self-consistent DV-Xα method,which is applied to the cluster NdO 8 in Gd x Lu 1 x TaO 4,and the effective Hamiltonian model are used to investigate its spin-orbit and crystal-field parameters.The free-ions and crystal-field parameters are fitted to the experimental energy levels at 77 K with a root-mean-square deviation of 14.92 cm 1.According to the crystal-field calculations,96 levels of Nd 3+ are assigned.Finally,the fitting results of free-ions and crystal-field parameters are compared with those already reported for Nd 3+:YAlO 3.The results indicate that the free-ion parameters are similar to those of the Nd3+ in Gdx Lu1-x TaO4 and YAlO 3 hosts,and the crystal-field interaction of Nd3+ in Gdx Lu1-x TaO4 is stronger than that in YAlO 3.     

Multiferroic properties of solben gel derived Bi5Fe1-xCoxTi3O15 thin films

Co-doped Bi₅FeTi₃O₁₅ thin films (BFCT-x, Bi₅Fe_1-xCo_xTi₃O₁₅) were prepared using a sol—gel technique. XRD patterns confirm their single phase Aurivillius structure, and the corresponding powder Rietveld analysis indicates the change of space group around x=0.12. The magnetic hysteresis loops are obtained and ferromagnetism is therefore confirmed in BFCT-x thin films. The remanent magnetization (M_r) first increases and reaches the maximum value of 0.42 emu/cm³ at x=0.12 due to the possible Fe³⁺—O—Co³⁺ ferromagnetic coupling. When x = 0.25, the M_r increases again because of the dominant Fe³⁺—O—Co³⁺ ferromagnetic coupling. The remanent polarization (2P_r) of BFCT-0.25 was measured to be as high as 62 μC/cm², a 75% increase when compared with the non-doped BFCT-0 films. The 2P_r remains almost unchanged after being subjected to 5.2 × 10⁹ read/write cycles. Greatly enhanced ferroelectric properties are considered to be associated with decreased leakage current density.