Magnetic-field switching of crystal structure in an orbital-spin-coupled system: MnV2O4

We studied the magnetic and structural properties of spinel MnV2O4, which has S=5/2 spin with no orbital degrees of freedom on the Mn2+ site and S=1 spin and three orbital degrees of freedom on the V3+ site. We found that the ferrimagnetic ordering at TN=56.5K and the structural phase transition at Ts=53.5K are closely correlated in this compound and found a switching of crystal structure between cubic and tetragonal phases by the magnetic field. This phenomenon can be explained by the coupling between orbital and spin degrees of freedom in the t2g states of the V site.     

Structural, orbital, and magnetic order in vanadium spinels

Vanadium spinels (ZnV2O4, MgV2O4, and CdV2O4) exhibit a sequence of structural and magnetic phase transitions, reflecting the interplay of lattice, orbital, and spin degrees of freedom. We offer a theoretical model taking into account the relativistic spin-orbit interaction, collective Jahn-Teller effect, and spin frustration. Below the structural transition, vanadium ions exhibit ferro-orbital order and the magnet is best viewed as two sets of antiferromagnetic chains with a single-ion Ising anisotropy. Magnetic order, parametrized by two Ising variables, appears at a tetracritical point.     

一维自旋-轨道模型中的畴状轨道液体态

研究了一个一维可解自旋-轨道模型.在大自旋极限下，自旋自由度可以近似用经典自旋来描 述.在没有外磁场情形，系统的基态是伊辛自旋反铁磁背景下的轨道液体态.其低能元激发是 类似于spinon的轨道量子.而在有外磁场情形，系统会出现磁通点阵相.同时，磁通将系统分 割成不连通的轨道液体. 关键词： 自旋轨道系统 畴状轨道液体     

Orbital ordering in e(g) orbital systems: ground states and thermodynamics of the 120° model

Orbital degrees of freedom shape many of the properties of a wide class of Mott insulating, transition metal oxides with partially filled 3d shells. Here we study orbital ordering transitions in systems where a single electron occupies the e(g) orbital doublet and the spatially highly anisotropic orbital interactions can be captured by an orbital-only model, often called the 120° model. Our analysis of both the classical and quantum limits of this model in an extended parameter space shows that the 120° model is in close proximity to several T=0 phase transitions and various competing ordered phases. We characterize the orbital order of these nearby phases and their associated thermal phase transitions by extensive numerical simulations and perturbative arguments.     

Effect of orbital rotation and mixing on the optical properties of orthorhombic RMnO3 (R=La, Pr, Nd, Gd, and Tb)

We investigated the ab-plane absorption spectra of RMnO3 (R=La, Pr, Nd, Gd, and Tb) thin films. As the ionic radius of the R ion decreases, we observed a drastic suppression of the 2 eV peak, i.e., the intersite optical transition between spin- and orbital-aligned states across the Mott gap. We found that, in addition to orbital rotation, orbital mixing in the orbital-ordered state should play an important role in the suppression of 2 eV peak. We also found that the spectral weight of 2 eV peak is proportional to the A-type antiferromagnetic ordering temperature, which suggests that the magnetic interaction should be sensitively coupled to the orbital degree of freedom.     

Colossal magnetoresistance by avoiding a ferromagnetic state in the Mott system Ca3Ru2O7

Transport and magnetic studies of Ca3Ru2O7 for temperatures ranging from 0.4 to 56 K and magnetic fields B up to 45 T lead to strikingly different behavior when the field is applied along the different crystal axes. A ferromagnetic (FM) state with full spin polarization is achieved for the B//a axis, but colossal magnetoresistance is realized only for the B//b axis. For the B//c axis, Shubnikov-de Haas oscillations are observed and followed by a less resistive state than that for B//a. Hence, in contrast with standard colossal magnetoresistive materials, the FM phase is the least favorable for electron hopping. These properties together with highly unusual spin-charge-lattice coupling near the Mott transition (48 K) are driven by the orbital degrees of freedom.     

Orbital ordering transition in Ca2RuO4 observed with resonant X-ray diffraction

Resonant x-ray diffraction performed at the L(II) and L(III) absorption edges of Ru has been used to investigate the magnetic and orbital ordering in Ca2RuO4 single crystals. A large resonant enhancement due to electric dipole 2p-->4d transitions is observed at the wave-vector characteristic of antiferromagnetic ordering. Besides the previously known antiferromagnetic phase transition at T(N)=110 K, an additional phase transition, between two paramagnetic phases, is observed around 260 K. Based on the polarization and azimuthal angle dependence of the diffraction signal, this transition can be attributed to orbital ordering of the Ru t(2g) electrons. The propagation vector of the orbital order is inconsistent with some theoretical predictions for the orbital state of Ca2RuO4.     

轨道选择性相变——多轨道物理中一类独特的现象

金属—绝缘体相变是凝聚态物理中被大量研究并有广泛应用前景的一种物理现象。通常具有巡游性的电子由于受到各种因素(如无序或电子相互作用等)的影响发生局域化,从而形成了金属—绝缘体相变。然而在实际材料中,由于电子还具有轨道属性而使该相变的发生变得更加复杂。文章简要回顾了一类考虑电子轨道自由度后发生的较为特殊的金属—绝缘体相变——轨道选择性相变,即由于电子相互作用的影响而在同一原子壳层中出现局域化的电子和巡游电子共存的现象,并讨论了其形成机理和相关的实验。     

Successive orbital ordering transitions in NaVO2

Physical property measurements on samples of triangular-lattice NaVO2 reveal two successive orbital ordering transitions. At 300 K, the structure is rhombohedral. At 98 K, the system undergoes a second-order transition to a monoclinic phase in which the in-plane V-V distances separate into four short and two long bonds, corresponding to orbital ordering of one electron per V3+. Below 93 K, there is a first-order transition to a second monoclinic phase with four long and two short V-V bonds, consistent with orbital ordering of two electrons per V3+. Long range magnetic ordering of 0.98(2)mu_(B) per V3+ (3d(2)) sets in at the 93 K structural transition. The orbital ordering relieves the geometric frustration and leads to a magnetically ordered ground state.     

Field-induced orbital and magnetic phases in Ca3Ru2O7

Magnetic-field- and temperature-dependent Raman scattering studies of Ca3Ru2O7 reveal dramatic field-dependent properties arising from transitions between various complex orbital and magnetic phases, including a field-induced orbital-ordered to orbital-disordered transition (H(o) // hard axis), and a reentrant orbital-ordered to orbital-disordered to orbital-ordered transition (H(o) // easy axis). We find that the dramatic magnetic-field properties are most prevalent in a "mixed"-magnetic and -orbital phase regime, providing evidence for a strong connection between orbital phase inhomogeneity and "colossal" field effects in the ruthenates.     

Pressure induced magnetic and semiconductor–metal phase transitions in Cr_2MoO_6

We investigate magnetic ordering and electronic structures of Cr_2MoO_6under hydrostatic pressure. To overcome the band gap problem, the modified Becke and Johnson exchange potential is used to investigate the electronic structures of Cr_2MoO_6. The insulating nature at the experimental crystal structure is produced, with a band gap of 1.04 eV, and the magnetic moment of the Cr atom is 2.50 μB, compared to an experimental value of about 2.47 μB. The calculated results show that an antiferromagnetic inter-bilayer coupling–ferromagnetic intra-bilayer coupling to a ferromagnetic inter-bilayer coupling–antiferromagnetic intra-bilayer coupling phase transition is produced with the pressure increasing. The magnetic phase transition is simultaneously accompanied by a semiconductor–metal phase transition. The magnetic phase transition can be explained by the Mo–O hybridization strength, and ferromagnetic coupling between two Cr atoms can be understood by empty Mo-d bands perturbing the nearest O-p orbital.     

Interplay of charge, spin, orbital and lattice correlations in colossal magnetoresistance manganites

We derive a realistic microscopic model for doped colossal magnetoresistance manganites, which includes the dynamics of charge, spin, orbital and lattice degrees of freedom on a quantum mechanical level. The model respects the SU(2) spin symmetry and the full multiplet structure of the manganese ions within the cubic lattice. Concentrating on the hole doped domain ( 0≤x≤0.5) we study the influence of the electron-lattice interaction on spin and orbital correlations by means of exact diagonalisation techniques. We find that the lattice can cause a considerable suppression of the coupling between spin and orbital degrees of freedom and show how changes in the magnetic correlations are reflected in dynamic phonon correlations. In addition, our calculation gives detailed insights into orbital correlations and demonstrates the possibility of complex orbital states. Received 4 September 2002 / Received in final form 8 November 2002 Published online 31 December 2002     

Orbital ordering and spin-ladder formation in La2RuO5

The semiconductor-semiconductor transition of La2RuO5 is studied by means of augmented spherical wave electronic structure calculations as based on density-functional theory and the local density approximation. This transition has lately been reported to lead to orbital ordering and a quenching of the local spin magnetic moment. Our results hint towards an orbital ordering scenario which, markedly different from the previously proposed scheme, preserves the local S=1 moment at the Ru sites in the low-temperature phase. The unusual magnetic behavior is interpreted by the formation of spin ladders, which result from the structural changes occurring at the transition and are characterized by antiferromagnetic coupling along the rungs.     

A scenario for the electronic state in the manganese perovskites: the orbital correlated metal

We propose a novel scenario for the electronic state in the manganese perovskites. We argue that, at low temperatures and within the ferromagnetic state, the physics of these colossal magnetoresistance compounds may be characterized by a correlated metallic state near a metal insulator transition where the orbital degrees of freedom play the main role. This follows from the observation that a two-band degenerate Hubbard model under a strong magnetic field can be mapped onto a para-orbital single band model. We solve the model numerically using the quantum Monte-Carlo technique within a dynamical mean field theory which is exact in the limit of large lattice connectivity. We argue that the proposed scenario may allow for the qualitative interpretation of a variety of experiments which were also observed in other (early) transition metal oxides. Received: 3 October 1997 / Revised: 9 December 1997 / Accepted: 12 January 1998     

On the Induction of the First-Order Phase Magnetic Transitions by Acoustic Vibrations in MnSi

The main result of the paper contains the conclusion that the magnetic phase transition in MnSi always remains first order at any temperature and magnetic field. In these aims, a model of coupling of an order parameter with other degrees of freedom is used. The coupling of magnetic order parameters with long-wave acoustic phonons, in the presence of the nonsingular parts of the bulk and shear moduli, a first-order transition occurs, participle near the transition the heat capacity and the compressibility remain finite, if the heat capacity becomes infinite in the system disregarding the acoustic phonons. The role of the Frenkel heterophase fluctuations is discussed. The impurity effect shows that, for some phases, the heat capacity of the system remains continuous and finite at the transition point. It is supposed that the transition is progressively smoothed by these fluctuations at the application of the magnetic field.     

Orbital order and ferrimagnetic properties of Sr8CaRe3Cu4O24

By means of the LSDA+U (local spin density approximation plus Hubbard U) method and the Green function method, we investigate the electronic and magnetic properties of the new material of Sr8CaRe3Cu4O24. Our LSDA+U calculation shows that this system is an insulator of ferrimagnetism with a net magnetic moment of 1.01 micro(B)/f.u., which is in good agreement with the experiment. It is the nonmagnetic Re atoms that induce an orbital order of d electrons of Cu atoms, which is responsible for the strong exchange interaction and the high magnetic transition temperature. Based on the LSDA+U results, we introduce an effective model for the spin degrees of freedom and investigate the finite-temperature properties by the Green function method. The obtained results are consistent with the experimental results, indicating that the spin-alternating Heisenberg model is suitable for this compound.     

Sum rules for X-ray magnetic circular dichroism spectra in strongly correlated ferromagnets

It is proven that the sum rules for X-ray magnetic dichroism (XMCD) spectra that are used to separate spin and orbital contributions to the magnetic moment are formally correct for an arbitrary strength of electron-electron interactions. However, their practical application for strongly correlated systems can become complicated due to the spectral density weight spreading over a broad energy interval. Relevance of incoherent spectral density for the XMCD sum rules is illustrated by a simple model of a ferromagnet with orbital degrees of freedom.     

Incipient orbital order in half-metallic Ba2FeReO6

Largely unquenched Re 5d orbital magnetic moments in half-metallic Ba2FeReO6 drive a symmetry lowering transition from a cubic paramagnet to a compressed tetragonal (c/a < 1) ferrimagnet below Tc ~ 305 K, with a giant linear magnetoelastic constant and the spins lying spontaneously along the unique tetragonal axis. The large orbital magnetization and degree of structural deformation indicate proximity to a metal-insulator transition. These results point to an incipient orbitally ordered state in the metallic ferrimagnetic phase.     

Simulation of the (p,T) phase diagram of the temperature-driven metamagnet α-FeRh

We perform finite-pressure Monte Carlo simulations of an effective spin-analogous model with coupled magnetic and lattice degrees of freedom, which has previously been proposed in order to explain the anomalous temperature driven metamagnetic phase transition in α-FeRh. The results are in reasonable agreement with the experimental (p,?T) phase diagram. The critical behaviour of the system along the transition lines is analysed in detail.