Ce3Rh3Si2和CeRh3Si2的磁性模拟和晶场效应研究

根据晶场理论,通过对D.Kaczorowski等人测量的磁化率倒数与温度关系曲线的模拟,得到了稀土化合物CeRh3Si2和Ce3Rh3Si2的晶场分裂能和相应波函数.对于CeRh3Si2和Ce3Rh3Si2,它们的第一激发能和总的激发能分别为176K,855K和77.5K,428K.计算表明,Kramers离子Ce3+在晶场效应的作用下,基态简并部分消除得到了三个双重态,模拟得到的化合物的磁化率倒数与温度关系曲线与实验曲线吻合较好.     

CePt1-xRhx（0≤x≤0．9）的磁性模拟与晶场分裂

基于晶场理论,我们模拟了Kawasaki小组测量的磁化率倒数与温度关系曲线,使用点电荷晶场模型得到了伪二元合金CePt1-x,Rhx（0≤x≤0．9）的晶场分裂能和相应波函数．计算表明,Kramers离子Ce^3＋在晶场效应的作用下,基态简并部分消除得到了三个双重态,模拟得到的化合物的磁化率倒数与温度关系曲线与实验曲线...     

Ce3+基态在正交晶场影响下分裂的理论计算

基于晶场理论,通过模拟三种相同晶系化合物CePdGa3、Ce3Ag4Ge4和Ce3Ag4Sn4的磁化率倒数-温度曲线,得到了晶场分裂能和相应波函数,并从理论上分析了晶场效应对稀土离子基态的影响.计算表明:Kramers离子Ce3 在正交晶场的作用下,基态六重简并部分消除得到三个双态.     

固体ASm2I5的d-f跃迁荧光和反射光谱(A=K,Rb,Cs,T1)

本文系统地研究了化合物ASm2I5(A=K,Rb,Cs,T1)固体粉末的荧光光谱和反射光谱.讨论了Sm2+在立方晶体场中的分裂能随着碱金属离子半径的增大而减小和f-d激发能随着A-I(A=Rb,T1)键的共价性增加而明显降低的现象.并从晶场效应和化学键性质两个方面解释了ASm2I5(A=K,Rb,Cs)和ASm2I5(A=Rb,T1)中的Sm2+荧光光谱分别发生蓝移和红移的现象.     

固体ASm_2I_5的d-f跃迁荧光和反射光谱(A=K,Rb,Cs,T1)

本文系统地研究了化合物ASm_2I_5(A=K,Rb,Cs,T1)固体粉末的荧光光谱和反射光谱.讨论了Sm~(2+)在立方晶体场中的分裂能随着碱金属离子半径的增大而减小和f-d激发能随着A-I(A=Rb,T1)键的共价性增加而明显降低的现象.并从晶场效应和化学键性质两个方面解释了ASm_2I_5(A=K,Rb,Cs)和ASm_2I_5(A=Rb,T1)中的Sm~(2+)荧光光谱分别发生蓝移和红移的现象.     

取向Pr2Fe14B与Nd2Fe14B多晶磁化曲线的计算

基于单离子晶场模型 ,提出了计算稀土 Fe(Co)金属间化合物取向多晶样品磁化曲线的方法 .用此方法计算了取向Pr2 Fe14 B和Nd2 Fe14 B多晶的高场磁化曲线 ,计算中使用了拟合化合物单晶磁化曲线得到的交换场与晶场参数 .计算曲线与实验曲线相符合 .     

闪锌矿结构CdTe和ZnTe能带结构和有效质量的第一性原理计算

基于第一性原理全电子势线性缀加平面波方法(FPLAPW)，计算了闪锌矿结构半导体材料ZnTe，CdTe的能带结构.结合闪锌矿对称化合物的有效质量近似理论，对第一性原理的计算结果进行拟合后，得到了ZnTe，CdTe在带隙附近的电子结构.此外还讨论了晶体场分裂能、自旋-轨道相互作用的分裂能和电子、空穴的有效质量及相应的Luttinger参数，结果与实验值相符合. 关键词： FLAPW 电子结构 有效质量     

ZnS:Er3+的激光选择激发—一种立方对称Er3+中心

本文首次报导了用激光选择激发技术研究Ⅱ-Ⅵ族化合物中三价稀土离子中心的结果.用激光选择激发技术分辨出ZnS:Er3+中一种具有立方对称的中心,确定了基态和激发态的晶场分裂。根据点电荷模型计算和实验结果,该中心的结构是Er3+离子处于填隙位置,最近邻配位体是四个带正一价电荷的电荷补偿离子.该中心的发射光谱中发现由于发射局域声子产生的声子伴线。     

化合物HoMn6Sn6的磁晶各向异性及自旋重取向相变研究

采用交换相互作用的分子场理论模型对金属间化合物HoMn6Sn6的自旋重取向相变进行了研究.从理论上计算了HoMn6Sn6的易磁化方向以及Ho和Mn离子磁矩与c轴夹角随温度的变化.基于单离子模型计算了Ho离子的一阶和二阶磁晶各向异性常数K1R和K2R随温度的变化.研究表明,为了很好描述该化合物的自旋重取向相变,必须考虑Ho离子的四阶晶场项及相应的二阶磁晶各向异性常数K2R,K2R与K1R和Mn离子磁晶各向异性常数K1t之间的相互竞争是导致HoMn6Sn6自旋重取向相变的重要因素.     

3Cu(IO_3)_2·2H_2O晶体的电子结构研究

本文测定了3Cu(IO_3)_2·2H_2O球晶的电子吸收光谱,吸收峰位于9140cm~(-1)和15250cm~(-1)。首次观察到了高达6110cm~(-1)的低对称晶场分裂。吸收曲线经Gauss分解可得到八个Gauss型吸收峰,分别位于8590,10690,10870,12190,13500,14510,15330和16500cm~(-1)。测量其EPR谱可得g=2.141±0.004。本文进而用配位场理论和非自由Cu(Ⅱ)的径向波函数定量地处理了实验结果,计算值与实验值相符,从而综合地解释了该化合物晶体的电子结构。     

Zeeman effect on magnetic susceptibility in singlet ground state PrNi5

The Zeeman effect on the crystal electric field (CEF) magnetic susceptibility in 4f-electron singlet ground state (SGS) systems is studied analytically in the framework of the molecular-field model and experimentally by measuring the magnetic susceptibility of SGS compound PrNi₅. The most striking result of the analysis is the shift of the zero-field magnetic susceptibility maximum to lower temperatures in magnetic field. This thoroughly CEF effect is a direct consequence of the convergence of the SGS and the low lying Zeeman branch of the first excited state in an applied magnetic field. The observed shift of the susceptibility maximum from 14 K to 9 K in polycrystalline PrNi₅ by applying a magnetic field of 9T confirms the foregone conclusion.     

Physical properties and crystal chemistry of Ce2Ga12Pt

Single crystals of the new ternary compound Ce(2)Ga(12)Pt were prepared by the self-flux technique. The crystal structure with the space group P4/nbm was established from single crystal x-ray diffraction data and presents a derivative of the LaGa(6)Ni(0.6) prototype. Magnetic susceptibility measurements show Curie-Weiss behaviour due to local Ce(3+) moments. At high temperatures, the magnetic anisotropy is dominated by the crystal-electric-field (CEF) effect with the easy axis along the crystallographic c direction. Ce(2)Ga(12)Pt undergoes two antiferromagnetic phase transitions at T(N,1) = 7.3 K and T(N,2) = 5.5 K and presents several metamagnetic transitions for the magnetic field along c. Specific-heat measurements prove the bulk nature of these magnetic transitions and reveal a doublet CEF ground state. The 4f contribution to the resistivity shows a broad maximum at T(max) ≈ 85 K due to Kondo scattering off the CEF ground state and excited levels.     

Magnetic phase diagram and crystal fields of superconducting ErNi2B2C

We have measured the specific heatc _p in magnetic fields and the resistance of the antiferromagnetically ordered borocarbide superconductor ErNi₂B₂C. From our data we show that the superconductivity at 10.6 K coexists with antiferromagnetic order beginning at 5.8 K, and we determine the magneticB-T phase diagram. The specific heat in zero field gives additional information about the crystalline electric field (CEF) splitting. We show that the low-temperature specific heat is dominated by several low-lying CEF doublets with the first excited level at about 10 K, while the splitting of the next two levels is about 50 to 100 K.     

Crystal field states in CeCu4Al

Heavy fermion CeCu₄Al compound has been studied by inelastic neutron diffraction (INS), heat capacity and magnetic susceptibility measurements. A single Crystal Electric Field (CEF) peak has been detected in the INS spectra, which may be explained by a quasi-quartet state suggested by the analysis of the Schottky anomaly contributing to the magnetic part of the specific heat. The Kondo interactions have been included in the analysis of the magnetic part employing the simplified resonance level model. The resulting Kondo temperature of about 5–10 K is somewhat larger than in the previous studies. The magnetic susceptibility confirms the CEF level scheme of the type 0–93 K and provides the values of the CEF parameters.     

General cases of the pseudoquadrupole interaction in169Tm

Clauser and Mössbauer [1] showed that the second order (in perturbation theory) magnetic hyperfine interaction, the so called pseudoquadrupole inter-action, in the¹⁶⁹Tm Mössbauer effect can produce apparent isomer shifts. While they assumed two isolated singlets and simplified the coupling, we will show that the second order magnetic hyperfine coupling can be observed in general for any kind of crystalline electric field (CEF) wavefunctions, and that the coupling between many states must often be considered in calculating it. Furthermore since the first order magnetic coupling of the excited CEF states is important, the interaction is best accounted for by diagonalization of the full magnetic hyperfine and CEF Hamiltonian. Examples of the effects that may occur are presented.Work supported by the U. S. Department of Energy.     

Transport,thermal, and magnetic properties in heavy-fermion superconductor Ce2CoIn8

We have grown high purity single crystals of Ce₂CoIn₈ using the self-flux technique, and have investigated its transport, thermal, and magnetic properties, including the anisotropic features. Single crystals of Ce₂CoIn₈ were grown in the lower temperature region to avoid the formation of un-wanted phases such as CeCoIn₅ and CeIn₃ impurities. The results of the structural and physical measurements imply that the present single crystals have high purity. The electrical resistivity and specific heat measurements demonstrate that Ce₂CoIn₈ has a superconducting ground state with a distinct non-Fermi liquid character. This indicates that the superconductivity in Ce₂CoIn₈ arises out of the verge of the underlying quantum critical instability mediated by the antiferromagnetic correlations. Additionally, we investigate the crystalline electric field (CEF) energy scheme based on the temperature dependence of the specific heat and the anisotropic features in the susceptibility. We propose one of the CEF level schemes calculated on the basis of the CEF model that the first and second CEF states are located at Δ₁ = 82 K and Δ₂ = 102 K above the ground state doublet, respectively.     

Antiferromagnetic order and 4f-instability of CePb3

We have measured the static magnetic susceptibility of CePb₃ and LaPb₃ between 0.5 and 1,000 K and 1.5 and 900 K, respectively and the specific heat of CePb₃ between 1.5 and 40 K. The data show clearly an antiferromagnetic phase transition at 1.25 K. The order occurs in a doublet 4f groundstate whose entropy is removed only partially by long range order. There are strong indications for quadrupole-quadrupole interactions enhancing the ordering energy over that from spin spin interactions alone. The CEF splittings seem to depend on temperature. The 4f-instability in CePb₃ is quite weak.     

Nonmagnetic ground states and phase transitions in the caged compounds PrT2Zn20 (T = Ru, Rh and Ir)

We performed electrical resistivity ρ, magnetic susceptibility χ, specific heat C and electron diffraction measurements on single-crystalline samples of PrT2Zn20 (T = Ru, Rh and Ir). The three compounds show the Van Vleck paramagnetic behavior, indicating the nonmagnetic crystalline electric field (CEF) ground states. A Schottky-type peak appears at around 14 K, irrespective of the T element, which can be moderately reproduced by a doublet–triplet model. For T = Ru, a structural transition occurs at Ts = 138 K, below which no phase transition appears down to 0.04 K. On the other hand, for T = Ir, antiferroquadrupole (AFQ) ordering arising from the nonmagnetic Γ3 doublet takes place at TQ = 0.11 K. For T = Rh, despite a structural transition between 170 and 470 K, the CEF ground state is still the non-Kramers Γ3 doublet. However, no phase transition due to the Γ3 doublet was observed even down to 0.1 K.     

CEF nature of the magnetic excitations in ordered HoNi B C

The magnetic excitations in the antiferromagnetic phase of HoNi₂B₂C are studied by inelastic neutron scattering on single crystals for the first time. Spectra measured at constant T = 2 K along symmetry directions of the reciprocal space are well explained in terms of crystal electric field (CEF) magnetic excitons within the J = 8 ground state multiplet of Ho³⁺. Very modest bandwidth with planar energy dispersion describes the magnetic exciton dynamics. A perturbative model approach consisting of the CEF states in the effective exchange mean-field provides a simple but applicable characterization of the experimental observations. The microscopic determination of the relevant exchange parameters is discussed in connection with previous works on the subject. Received 25 February 2002 / Received in final form 13 May 2002 Published online 14 October 2002 RID="a" ID="a"e-mail: nordal.cavadini@psi.ch