Stabilization of A-type layered antiferromagnetic phase in LaMnO3 by cooperative Jahn-Teller deformations

It is shown that the layered antiferromagnetic order in stoechiometric cannot be understood purely from electronic interactions. On the contrary, it mainly results from strong cooperative Jahn-Teller deformation. Those involve a compression of the Mn-O octahedron along the c-axis (mode Q ₃ < 0), while alternate Jahn-Teller deformations occur in the ab-plane (mode Q₂). These deformations stabilize a certain type of orbital ordering. The resulting superexchange couplings are calculated by exact diagonalization, taking into account both e_g and t_2g orbitals. The main result is that antiferromagnetic (ferromagnetic) coupling along the c-direction (ab-planes) can be understood only if the Jahn-Teller energy is much larger than the superexchange couplings, which is consistent with experiments. This mechanism contrasts with that based on weak Jahn-Teller coupling which instead predicts elongation along the c-axis (Q ₃ > 0). The crucial role of the deformation anisotropy is also emphasized. Received 24 January 2000     

Theoretical investigation of the local lattice structure of Mn 2+ ion doped in tetragonal K 2ZnF 4 crystal

The complete energy matrices for a d⁵configuration ion in a tetragonal ligand-field has been constructed on the basis of the complete set of basis of d⁵configuration (252 dimension), and the relationship between the low-symmetry EPR parameters b₂ ⁰ ,b₄ ⁰ and the local distortion parameters has been established based on the complete energy matrices. As an application, we have studied the EPR parameters and the local lattice structure of Mn²⁺ ion doped in tetragonal K₂ZnF₄ system. The calculation indicated that the local lattice structure around a tetragonal Mn²⁺ ion center has an expansion distortion. Simultaneously, the local lattice structure parameters R₁ =2.0727 ?, R₂ =2.0801 ? at room temperature (295 K) and R₁ ^′ = 2.0439 ?, R₂ ^′ =2.05478 ? at low temperature (4.2 K) are determined.     

Study of optical absorption and EPR spectra of Mn<Superscript>2+</Superscript> ion in cadmium maleate dihydrate

The optical absorption and EPR spectra of Mn²⁺ ion doped in cadmium maleate dihydrate have been theoretically investigated by diagonalizing the complete energy matrices for a d⁵ configuration ion in a trigonal ligand-field. According to the suggestion of the optical absorption studies, we assume that the Mn²⁺ ion enters the host lattice interstitially and the distorted octahedral symmetry for the impurity ion is trigonal. Moreover, the local lattice structure parameters of the system are determined. The results show that the six oxygen ions around the Mn²⁺ ion are at the same distance R=2.115 ?, and there are three Mn-O bonds forming an angle θ₁ of 66.26° with the C₃-axis and three others forming an angle θ₂ of 43.40°.     

Rashba billiards

We study the energy levels of non-interacting electrons confined to move in two-dimensional billiard regions and having a spin-dependent dynamics due to a finite Rashba spin splitting. The free space Green's function for such Rashba billiards is constructed analytically and used to find the area and perimeter contributions to the density of states, as well as the corresponding smooth counting function. We show that, in contrast to systems with spin-rotational invariance, Rashba billiards always possess a negative energy spectrum. A semi-classical analysis is presented to interpret the singular behavior of the density of states at certain negative energies for circular Rashba billiards. Our detailed analysis of the spin structure of circular Rashba billiards reveals a finite out-of-plane spin projection for electron eigenstates.     

Study of the ferrodistorsive orbital ordering in NaNiO2 by neutron diffraction and submillimeter wave ESR

NaNiO₂ has been studied by neutron-powder diffraction, magnetic susceptibility and submillimeter wave ESR. The monoclinic structure at room temperature is characterised by a ferrodistorsive orbital ordering due to the Jahn-Teller (JT) effect of the Ni³⁺ ions in the low spin state. NaNiO₂ undergoes a structural transition at around 480 K, above which the orbital ordering disappears. The high temperature phase is rhombohedral with the layered -NaFeO₂ structure ( space group). The magnetic susceptibility exhibits hysteresis and we observe a change of the Curie-Weiss law parameters above the JT transition. The anisotropy of the g-factor at 200 K can be attributed to the JT effect which favours the orbital occupation. Finally, the interplay between the magnetic and structural properties of NaNiO₂ and Li_1-xNi_1+xO₂ is discussed. Received 29 May 2000     

Transport and thermodynamic properties of a 2DEG in the presence of tilted magnetic field: the influence of Rashba interaction

The effects of Rashba spin-orbit coupling on the physical properties of a non-interacting two-dimensional electron gas (2DEG) in presence of a tilted magnetic field are investigated. The spin-orbit and Zeeman interactions depend on the intensity and direction of the external magnetic field and we study their influence on the physical properties of the system. We obtain the energy spectrum, the density of states, the Fermi energy, and we analyze the combined effect of the Zeeman and Rashba Spin-Orbit Interaction on the transport and thermodynamic properties.     

Crystal growth, spectroscopic and crystal field studies of [N(CH3)4]2MnCl4 and [N(CH3)4]2CoCl4 single crystals in the paraelectric phase

Single crystals [N(CH₃)₄]₂MnCl₄ and [N(CH₃)₄]₂CoCl₄ were grown by the slow evaporation technique from the super-saturated solutions. The samples obtained were undergone the X-ray and spectroscopic studies. Absorption spectra in the paraelectric phase at T=303 K have been recorded using the Shimadzu 160A double beam automatic scanning spectrophotometers. On the basis of the exchange charge model and Racah theory the crystal field parameters and Racah parameters have been calculated; all absorption bands for both crystals were given an assignment.     

Magnetic properties of PrCu2 at high pressure

We report a study of the low-temperature high-pressure phase diagram of the intermetallic compound PrCu₂, by means of molecular-field calculations and ^63,65Cu nuclear-quadrupole-resonance (NQR) measurements under pressure. The pressure-induced magnetically-ordered phase can be accounted for by considering the influence of the crystal electric field on the 4f electron orbitals of the Pr³⁺ ions and by introducing a pressure-dependent exchange interaction between the corresponding local magnetic moments. Our experimental data suggest that the order in the induced antiferromagnetic phase is incommensurate. The role of magnetic fluctuations both at high and low pressures is also discussed.     

Spin precession and electron spin polarization wave in [001]-grown quantum wells

We theoretically study the spatial behaviors of spin precessions modulated by an effective magnetic field in a two-dimensional electron system with spin-orbit interaction. Through analysis of interaction between the spin and the effective magnetic field, we find some laws of spin precession in the system, by which we explain some previous phenomena of spin precession, and predict a controllable electron spin polarization wave in [001]-grown quantum wells. The shape of the wave, like water wave, mostly are ellipse-like or circle-like, and the wavelength is anisotropic in the quantum wells with two unequal coupling strengths of the Rashba and Dresselhaus interactions, and is isotropic in the quantum wells with only one spin orbit interaction.     

Cr3+∶MgAl2O4晶体的基态能级分裂及Jahn-Teller效应*

构造了3d3/3d7离子在三角对称晶场中考虑自旋-轨道相互作用,自旋-自旋相互作用和自旋-其它轨道相互作用的120阶微扰哈密顿矩阵.利用完全对角化该矩阵的方法计算了Cr3+∶MgAl2O4晶体的基态能级、零场分裂参量,理论计算值与实验值相符合.定量研究了自旋二重态对基态能级的贡献,证明该贡献是不可忽略的.定量研究了自旋-轨道相互作用、自旋-自旋相互作用和自旋-其它轨道相互作用对Cr3+∶MgAl2O4晶体的光谱精细结构和零场分裂参量的影响,发现自旋-轨道和自旋-自旋相互作用对基态能级和零场分裂参量的影响的程度和方式是不同的,自旋-其它轨道相互作用的影响也是不可忽略的.通过理论计算值和实验值的比较,证实了在Cr3+∶MgAl2O4晶体中Jahn-Teller效应的存在,解释了该晶体的光谱精细结构的成因.     

Competition between Jahn-Teller effect and spin-orbit coupling in Td Au20 ±γ, γ = 1,2,3

In this work we explored the competition between spin-orbit and Jahn-Teller effects as decisive influences in the ground states of the T_d Au₂₀ ^±γ (γ=1,2,3). All our electronic calculations were based in the relativistic density functional theory in the zeroth-order regular approximation (ZORA) to the Dirac equation. Calculations were done in both versions of ZORA: scalar relativistic and full-relativistic including the spin-orbit interaction. We concluded that for the Au₂₀ ^-3 ion is necessary to use a full-relativistic theory in order to predict a symmetry-lowering from tetrahedral. We predict a trigonal C_3v isomeric form for this trianion due to a Jahn-Teller distortion of its parent T_d. For the rest of ions we found a tendency to conserve their pristine tetrahedral configurations. In these cases we found one of both possibilities: a quenching of the vibronic interaction by spin-orbit coupling or simply a weak Jahn-Teller effect which is not enough to distort appreciably the cluster.     

Strain-assisted spin manipulation in a quantum well

We show that the efficiency of manipulating electron spins in semiconductor quantum wells can be enhanced by tuning strain strengths. The combined effects of intrinsic and strain-induced spinorbit couplings vary for different quantum wells, which provide an alternative route to understand the experimental phenomena brought in by the strain. The contribution to the electron-dipole-spin-resonance intensity induced by the strain can be changed through adjusting the direction of the ac electric field in the x-y plane of the quantum well and tuning the strain strengths.     

Magnetic circular dichroism in Co 2p photoemission of Co/Cu(1 1 13): Separation of the fundamental spectra

We measured high-quality Co 2p magnetic circular dichroism (MCD) spectra in photoemission for > 5 ML Co films grown on Cu(1 1 13) using a “complete” experiment, where the sample magnetization and the light helicity vector were reversed separately. We show how the four measured spectra, M^±P^±, can be used to make new linear combinations, which correspond to the circular dichroism in the angular dependence (CDAD), magnetic linear dichroism in the angular dependence (MLDAD) and MCD spectra. The integrated signals of the MLDAD and CDAD can be used to estimate the error caused by the difference in the degrees of magnetization and light polarization, respectively, in the opposite alignments. The MCD signal integrated over the entire 2p region does not average to zero, as one would have expected from the sum rule for photoemission to a non-interacting continuum state. There is a strong MCD signal in the entire region between the 2p _3/2 and 2p _1/2 main lines with pronounced satellite structure. The differences between the measured and calculated results for an independent-particle and an atomic model indicate the presence of interatomic electron correlation effects and configurational mixing. Received 26 September 2000     

Magneto-elastic properties of Tb<Subscript>3</Subscript>Ga<Subscript>5</Subscript>O<Subscript>12</Subscript> (TGG)

The temperature dependence of the elastic constants in Tb₃Ga₅O₁₂ was measured and analysed with a simple crystal field model. The magneto-elastic coupling constants have been deduced from this experiment. The coupling constant g_Γ5, related to the c₄₄ mode, is anomalously large. These coupling constants are important for the interpretation of the phonon Hall effect.     

Solution of spin-boson systems in one and two-dimensional geometry via the asymptotic iteration method

We consider solutions of the 2×2 matrix Hamiltonian of physical systems within the context of the asymptotic iteration method. Our technique is based on transformation of the associated Hamiltonian in the form of the first order coupled differential equations. We construct a general matrix Hamiltonian which includes a wide class of physical models. The systematic study presented here reproduces a number of earlier results in a natural way as well as leading to new findings. Possible generalizations of the method are also suggested.     

Electron energy state spin-splitting in 3D cylindrical semiconductor quantum dots

In this article we study the impact of the spin-orbit interaction on the electron quantum confinement for narrow gap semiconductor quantum dots. The model formulation includes: (1) the effective one-band Hamiltonian approximation; (2) the position- and energy-dependent quasi-particle effective mass approximation; (3) the finite hard wall confinement potential; and (4) the spin-dependent Ben Daniel-Duke boundary conditions. The Hartree-Fock approximation is also utilized for evaluating the characteristics of a two-electron quantum dot system. In our calculation, we describe the spin-orbit interaction which comes from both the spin-dependent boundary conditions and the Rashba term (for two-electron quantum dot system). It can significantly modify the electron energy spectrum for InAs semiconductor quantum dots built in the GaAs matrix. The energy state spin-splitting is strongly dependent on the dot size and reaches an experimentally measurable magnitude for relatively small dots. In addition, we have found the Coulomb interaction and the spin-splitting are suppressed in quantum dots with small height. Received 15 May 2001 / Received in final form 14 May 2002 Published online 13 August 2002     

A spectroscopic investigation of Y 3 Al 5 O 12 :Pr 3 + in translucent ceramic form: Crystal field analysis assisted by configuration-interaction

This paper presents an investigation of Pr³⁺ doped in the D₂ site of Y₃Al₅O₁₂ (YAG), for the first time on a translucent ceramic sample free of spurious phases, impurity or pair sites. The optical study is carried out by optical absorption, excitation, and emission by selective excitation into ¹D₂ and ³P₀, at different temperatures between 20 K and 60 K, in the 4 300-23 000 cm^-1 range. A detailed account of the line assignments is given. 67 over 91 levels of the 4f² configuration are determined. Several crystal field calculations within the ground configuration 4f² and the larger matrix 4f^2+4f6p are carried out. The energy level fit is slightly improved by configuration interaction. The ³P₂ and ¹I₆ levels are strongly mixed together by the large 6th order crystal field parameters. In sintered samples with different Pr³⁺ concentrations, satellite lines with intensities increasing quadratically with the concentration are observed. A few weak lines forbidden in D₂ site symmetry are observed. Received 9 November 2001 and Received in final form 8 February 2002     

Persistent non-ergodic fluctuations in mesoscopic insulators: The NSS model in the unitary and symplectic ensembles

We give a detailed picture of the mesoscopic conductance fluctuations in the deep insulating regime (DIR) within the Nguyen, Spivak and Shklovskii model in the unitary and symplectic ensembles. Slutski's theorem is invoked to rigorously state the ergodic problem for conductance fluctuations in the DIR, in contrast with previous studies. A weakly decaying behavior of the log-conductance correlation function, even weaker when spin-orbit scatterers are included, is established on the relevant field scale of the model. Such a slow decay implies that the stochastic process, defined by the fluctuations of the log-conductance, is non-ergodic in the mean square sense in the ensembles with the reported symmetries. The results can be interpreted in terms of the effective number of samples within the available magnetic scale. Using the replica approach, we derive the strong localisation counterparts of the well known 'cooperon' and 'diffuson' which permit analyzing quantitatively the decaying behavior of the correlation function and reveal its symmetry related properties in agreement with the numerical results. Received 11 April 2002 / Received in final form 27 August 2002 Published online 19 November 2002     

Ab initio cluster calculations of Co3+ spin states in RBaCo2O5.5 (R=Ho, Gd)

Two types of oxygen-deficient perovskites RBaCo₂O_5.5(R=Ho,Gd) related to the “122” type structure (a _p × 2a _p × 2a _p ) have been studied on the basis of ab initio cluster calculations. We consider the peculiar behavior of the trivalent ions Co³⁺(3d ⁶) in either octahedral or pyramidal oxygen coordinations, which is related to a structural first-order phase transition in both compounds. Relative energy positions of low spin (LS, S = 0), intermediate spin (IS, S = 1) and high spin (HS, S = 2) electron configurations are calculated for the low-and high-temperature lattice structures of RBaCo₂O_5.5. A combined analysis of the calculated results and experimental structural data leads to a simple model that captures the most prominent features of the phase transition common to both compounds.     

用光谱和EPR谱确定CsMgBr3:Ni2+的局域结构

本文采用半自洽场(semi-SCF)自由Ni2 的3d轨道波函数、点电荷—偶极子模型和Ni2 -6X-(X=F,Cl,Br,I)络合物的μ-κ-α模型,建立了结构参数与光谱、EPR谱之间的定量关系,利用完全对角化方法,由光谱和电子顺磁共振(EPR)谱,确定了CsMgBr3:Ni2 晶体在77K温度时的局域结构参数,统一解释了CsMgBr3:Ni2 晶体的局域结构、光谱和EPR谱。所得理论结果与实验值符合得很好。此外,还讨论了晶体局域结构发生畸变的原因。