Non-Fermi-liquid effects in stoichiometric 4f-electron metals at ambient pressure

We discuss strong deviations from the signatures of a heavy Landau–Fermi liquid already at p=0 that are observed for normal (n)-state CeCu₂Si₂, for CeNi₂Ge₂ and YbRh₂Si₂. No quantum critical point could yet be established in the case of CeNi₂Ge₂. For this compound, preliminary investigations of the chemical phase diagram have revealed certain similarities to CeCu₂Si₂. The non-Fermi-liquid (NFL) effects observed for YbRh₂Si₂ suggest a quasi-2D system of magnetic fluctuations. We also discuss briefly disparities between resistivity and specific-heat results in all three compounds as well as the relationship between a NFL n-state and the occurrence of heavy-fermion superconductivity.     

Neutron diffraction study of magnetic ordering in ErMn2Si2, ErMn2Ge2 and ErFe2Si2

Neutron diffraction study of polycrystalline compounds ErMn₂Si₂, ErMn₂Ge₂ and ErFe₂Si₂ was performed in the temperature range between 1.8 and 293 K. All compounds have tetragonal, ThCr₂Si₂-type crystal structure. The antiferromagnetic collinear structure of ErMn₂Si₂ and ErMn₂Ge₂ at both RT and LNT, consists of a sequence + - + - of ferromagnetic layers of Mn atoms. The magnetic moment of an Mn atom (≈2μ_B) is parallel to the c-axist. At low temperatures (LHT and lower), the ferromagnetic ordering within the Er sublattice is observed. The magnetic moment (μ_Er ≈ 9μ_B) is perpendicular to the c-axis. From the temperature dependence of the intensities of the magnetic peaks, the following values for the Curie temperatures were obtained: (10±5) K for ErMn₂Si₂ and (8.5±3) K for ErMn₂Ge₂. For ErFe₂Si₂ a collinear antiferromagnetic structure of the + - - + type was found, the magnetic unit cell consisting of the chemical one, doubled along the c-axis.     

Scaling behavior of the thermopower of the archetypal heavy-fermion metal YbRh2Si2

We reveal and explain the scaling behavior of the thermopower S/T exhibited by the archetypal heavy-fermion (HF) metal YbRh₂Si₂ under the application of magnetic field B at temperature T. We show that the same scaling is demonstrated by different HF compounds such as β-YbAlB₄ and the strongly correlated layered cobalt oxide [BiBa_0.66K_0.36O₂]CoO₂. Using YbRh₂Si₂ as an example, we demonstrate that the scaling behavior of S/T is violated at the antiferromagnetic phase transition, while both the residual resistivity ρ₀ and the density of states, N, experience jumps at the phase transition, causing the thermopower to make two jumps and change its sign. Our elucidation is based on flattening of the single-particle spectrum that profoundly affects ρ₀ and N. To depict the main features of the S/T behavior, we construct a T –B schematic phase diagram of YbRh₂Si₂. Our calculated S/T for the HF compounds are in good agreement with experimental facts and support our observations.     

Ru2Si3在应力作用下的第一性原理研究

采用基于第一性原理的密度泛函理论(Density functional theory)赝势平面波方法,对应力下Ru2Si3的电子结构和光学性质进行了理论计算和比较.计算结果表明:随着正应力的逐渐增大,导带向高能方向移动,带隙Eg明显展宽;随着负应力的逐渐增大,带隙缓慢减小并且始终为直接带隙.光学性质曲线随着负应力的不断...     

La3Co29-xFexSi4B10的择优占位、电子结构和晶格振动性质的理论研究

分别用第一性原理及原子间相互作用势对初始模型进行几何优化, 所得稳定结构的晶格参数均与实验值符合较好. 通过第一性原理密度泛函理论, 计算了稳定结构La₃Co_29-xFe_xSi₄B₁₀化合物择优占位情况, 计算结果表明, Fe原子最择优替代Co 原子的2c晶位, 择优占位顺序为2c > 8j1 > 8i2 > 8j2 > 8i3 > 16k > 8i1, 这与实验结果非常符合. Fe原子每次只替代不同晶位的一个Co原子时, La₃Co_29-xFe_xSi₄B₁₀ 体系的晶格常数几乎不变, 磁矩却发生了有趣的变化. 当Fe原子沿着择优顺序依次替代不同晶位的所有Co原子时, 随着La₃Co_29-xFe_xSi₄B₁₀体系中Fe原子含量的增多, 其电子态密度整体向左移动. Fe原子完全替代Co时, 与未掺杂时相比体系的总磁矩增加. 最后, 利用原子间相互作用势进一步预测了La₃Co_29-xFe_xSi₄B₁₀体系的晶格振动及热力学性质. 在低频部分, 振动模式主要由质量较大的Co, Fe和La元素作贡献; 随着掺杂原子Fe的增多, 体系的截止频率先减小后增多, 中频部分由Si元素引起的振动模式减少; B-B强相互作用引起了高频部分的振动模式. 基于声子态密度预测了不同数量Fe掺杂后体系的比热、熵和德拜温度的变化, 当Fe 含量大于Co时, 德拜温度明显升高.     

New information on magnetic structure of ErRu2Si2

Neutron diffraction measurements of ErRu₂Si₂ at 1.8 K reveal a partially squared modulated magnetic structure.     

Magnetic structures of R3Cu4Si4 (R=Dy, Ho and Er)

Polycrystalline samples of R₃Cu₄Si₄ (R=Dy, Ho, Er) intermetallics were studied with neutron diffraction methods. All of them crystallize in the orthorhombic structure of Gd₃Cu₄Ge₄-type and order antiferromagnetically at low temperatures. Magnetic moments localized at the rare earth atoms, that occupy two non-equivalent 2d and 4e sublattices, order simultaneously in Dy₃Cu₄Si₄. The order is described by the propagation vector accompanied by , δ=0.025(2). In Ho₃Cu₄Si₄ two propagation vectors are needed to model the magnetic order. These are: for the 4e sublattice, which disorders as the first when the temperature increases, and for the 2d sublattice. A similar situation is observed for Er₃Cu₄Si₄ where the propagation vectors are: k=(0,1−δ,0), δ=0.097(2) for the 4e sublattice, which disorders as the first with increasing temperature, and , δ=0.0015(6) for the 2d sublattice.     

Growth and structural characterization of semiconducting Ru2Si3

Recent band structure calculations indicate that ruthenium silicide (Ru₂Si₃) is semiconducting with a direct band gap. Electrical measurements lead to a band gap around 0.8 eV which is technologically important for fiber communications. This makes Ru₂Si₃ a promising candidate for silicon based optical devices, namely LEDs. We present first results on the epitaxial growth of ruthenium silicide films on Si(1 0 0) and Si(1 1 1) fabricated by the template method, a special molecular beam epitaxy technique. Orientational relationships on Si(1 1 1) have been determined. We characterized the films by Rutherford Backscattering and Channeling, X-ray diffraction and transmission electron microscopy.     

Gd3+/Y3+共掺对Nd:CaF2晶体光谱性能的影响

通过坩埚下降法生长了系列共掺Nd,Gd:CaF₂和Nd,Y:CaF₂晶体, 研究了Gd³⁺/Y³⁺共掺对Nd³⁺光谱性能以及Nd:CaF₂晶体晶胞参数的影响规律. 对于0.5 at.%Nd, x at.%Gd(x=2,5,8,10):CaF₂系列晶体, 当调控Gd³⁺掺杂浓度为2 at.%时, 具有最大的荧光寿命499 μs; 当Gd³⁺掺杂浓度为5 at.%时, 具有最大的吸收截面1.47×10^-20 cm², 最大的发射截面1.9×10^-20 cm²; 当Gd³⁺掺杂浓度为8 at.%时, 具有最佳的发射带宽29.03 nm. 对于0.6 at.%Nd, xat.%Y(x=2, 5, 8, 10):CaF₂系列晶体, Y³⁺掺杂浓度为5 at.%时, 有最大的吸收截面2.41×10^-20 cm², 最大的发射截面3.17×10^-20 cm²; 当Y³⁺掺杂浓度为10 at.%时, 具有最长的荧光寿命359.4 μs,并且具有最大发射带宽26 nm.     

Physical properties of quaternary compounds Gd2CoAl4T2 (T= Si,Ge) single crystals

We have synthesized and investigated physical properties of two new quaternary compounds Gd₂CoAl₄T₂ (T= Si, Ge) single crystals, which are isostructural to Tb₂NiAl₄Ge₂ and Er₂CoAl₄Ge₂. The most important structural feature of these materials is the anti-CaF₂-type CoAl₄T₂ slabs. These materials show metallic behavior below 300 K and there is a long-range antiferromagnetic (AFM) transition appearing at 20 and 27 K for Gd₂CoAl₄Ge₂ and Gd₂CoAl₄Si₂, respectively. Resistivity and heat capacity measurements also confirm these bulk AFM transitions. Further analysis indicates that this long-range antiferromagnetism should result from the magnetic interaction between local moments of Gd³⁺ ions.     

Ar-H2(D2, T2)碰撞体系的振转相互作用势及散射截面的理论计算

用量子力学从头算的耦合族CCSD(T)方法, 使用相关一致基组aug-cc-pV5Z并加3s3p2d1f1g高斯键函数计算了Ar原子与H₂分子的振转相互作用和电荷分布, 采用Boys和Bernardi提出的均衡法消除了基组重叠误差(BSSE). 然后用Tang-Toennies势能函数拟合得到Ar-H₂体系相互作用势的解析表达式. 在该相互作用势下, 用密耦方法计算了Ar原子入射能量为83 meV时, Ar-H₂(D₂, T₂)碰撞体系的散射截面. 计算Ar-D₂体系的微分截面与实验值比较符合很好. 计算结果及分析表明, 在长程吸引势的散射中, 色散能起主要作用; 在短程排斥势的散射中, 交换能起重要作用. 当碰撞参数在0.27 nm至0.47 nm的范围时, Ar-H₂(D₂, T₂)碰撞体系的径向偶极发生两次转向.     

在永磁体强磁场中Mn1.2Fe0.8P1-xSix系列化合物热磁发电研究

研究了处于永磁体强磁场中Mn_1.2Fe_0.8P_1-xSi_x 系列化合物的热磁发电性能, 采用高性能球磨和固相烧结合成方法制备了Mn_1.2Fe_0.8P_1-xSi_x 系列化合物, 并对该系列化合物的物相结构、磁性和热磁发电性能进行了测量. 结果表明: Mn_1.2Fe_0.8P_0.37Si_0.63和Mn_1.2Fe_0.8P_0.35Si_0.65化合物是具有Fe₂P型六角结构的一级相变软磁性材料, 两者居里温度分别为334 K和348 K, 处于工业余热温区. 根据一级相变磁性材料在居里温度磁化强度发生突变这一特性, 研制热磁发电演示装置, 测量了Mn_1.2Fe_0.8P_0.37Si_0.63和Mn_1.2Fe_0.8P_0.35Si_0.65这两种材料铁磁相变产生感应电流大小与线圈匝数、热磁发电材料质量、表面积、表面上温度梯度的关系. 研究结果表明, Mn_1.2Fe_0.8P_1-xSi_x系列化合物具有很好的热磁发电性能, 有望成为热磁发电候选材料.     

Electrical and structural properties of epitaxially grown Y1Ba2Cu3O7 − x and Y2Ba4Cu8O16 − x thin films using the BaF2 method

Thin films of Cu, Y and BaF₂ are co-condensed in ultrahigh vacuum onto SrTiO₃ (1 0 0)-substrates at room temperature without any additional oxygen supply. It is found that the temperature of the ex situ fluorine-oxygen exchange reaction in flowing wet oxygen essentially determines whether the Y₁Ba₂Cu₃O_{7 − x}-phase (T_ex = 850°C) or the Y₂Ba₄Cu₈O_{16 − x}-phase (T_ex = 800°C) forms or any mixture of both phases in between. Small-angle X-ray diffraction verifies the strictly epitaxial growth of the superconducting phases. The variation of the composition around the ideal 1,2,3-stoichiometry affects only the superconducting and normal conducting properties which are measured using the four-probe Montgomery method. The values of the normal state resistivity and its temperature dependence are discussed in combination with a reduced cross section of the conduction paths in the films.     

Coexistence of superconductivity and antiferromagentic order in Er2O2Bi with anti-ThCr2Si2 structure

We investigated the coexistence of superconductivity and antiferromagnetic order in the compound Er₂O₂Bi with anti-ThCr₂Si₂-type structure through resistivity, magnetization, specific heat measurements and first-principle calculations. The superconducting transition temperature T_c of 1.23 K and antiferromagnetic transition temperature TN of 3 K are observed in the sample with the best nominal composition. The superconducting upper critical field H_c2(0) and electron-phonon coupling constant λ_e−ph in Er₂O₂Bi are similar to those in the previously reported non-magnetic superconductor Y2O2Bi with the same structure, indicating that the superconductivity in Er₂O₂Bi may have the same origin as in Y₂O₂Bi. The first-principle calculations of Er₂O₂Bi show that the Fermi surface is mainly composed of the Bi 6p orbitals both in the paramagnetic and antiferromagnetic state, implying minor effect of the 4f electrons on the Fermi surface. Besides, upon increasing the oxygen incorporation in Er₂O_xBi, Tc increases from 1 to 1.23 K and T_N decreases slightly from 3 K to 2.96 K, revealing that superconductivity and antiferromagnetic order may compete with each other. The Hall effect measurements indicate that hole-type carrier density indeed increases with increasing oxygen content, which may account for the variations of T_c and T_N with different oxygen content.     

Densification and conductivity enhancement of Na4Zr2Si3O12-based solid electrolytes using TiO2 as a sintering aid

Densification of Na₄Zr₂Si₃O₁₂ (NZS) solid electrolytes was performed by dispersing TiO₂ (0.8–5.9 wt. %, corresponding to 5–30 mol %) in NZS powders prior to sintering at 1200°C. Increases in pellet density, from ca. 65 to 94% of the theoretical (X-ray density) value, and in electrical conductivity from 10⁻⁷ to 10⁻⁶ S/cm at 50°C were observed for small additions of TiO₂, which acts as a sintering aid. AC impedance spectroscopy reveals that the enhancement is not a bulk effect but instead is associated with a reduction in inter-granular constriction resistances within porous NZS ceramics. The presence of adsorbed water species in NZS powders prepared via a sol-gel route is found to have a dramatic effect on the conductivity enhancement.     

钬铥双掺钨酸镱钾激光晶体光谱参数计算

采用顶部籽晶提拉法（TSSG）生长了钬铥双掺钨酸镱钾（KHo_0.04Tm_0.06Yb_0.9（WO₄）₂）激光晶体。测试了该晶体的吸收及荧光光谱,计算了其光谱参数。实验结果表明：该晶体在890~1 000 nm范围吸收带较宽,半峰宽为90 nm,计算了主峰1 000 nm处吸收截面为16.92×10^-20 cm²;Tm³⁺在1 690~1 812 nm范围存在较宽的吸收带,半峰宽为118 nm,易于实现Yb→Ho、Yb→Tm、Tm→Ho的能量传递。根据Judd-Ofelt理论,计算了该晶体的光谱强度参数。根据Tm³⁺、Ho³⁺、Yb³⁺离子能级图,讨论了产生1 750~2 200 nm荧光发射的3种能量传递方式。最后计算了主峰2 030 nm处受激发射截面为3.47×10^-20 cm²,表明该晶体可作为2 μm波段优异的激光增益介质。     

Magnetic phase transitions in PrCo2Si2

Magnetic phases in PrCo₂Si₂ have been studied by measurements of magnetization, neutron diffraction and electrical resistivity. For <9 K, the magnetic structure with a propagation vector k = (0,0,1) [2π/c] is stable. Incommensurate structures k = (0,0,0.926) and (0,0,0.777) appear for 9 K < T <17 K and 17 K < T <30 K, respectively.     

Theoretical investigation of cross luminescence in CdF2

Hartree-Fock clusters calculations were performed of cross luminescence (CRL) in CdF₂. Results are compared with earlier results on BaF₂. Alternative calculations were done on levels and transition rates using a band structure model. From a comparison of the two cases a possible explanation is given of the fact that CRL in CdF₂, presumably in the visible wavelength region, is difficult to detect.     

非晶态合金Fe81B13.5Si3.5C2在退火过程中磁各向异性和晶化的穆斯堡尔研究

用穆斯堡尔谱和X射线衍射方法,研究了急冷非晶态合金薄带Fe₈₁B_13.5Si_3.5C₂在空气中退火时磁各向异性的变化,及其与表面结晶和整体结晶的相关性。实验表明,在空气中退火时,磁各向异性的反常变化亦与表面结晶向体结晶的发展密切相关。 关键词：