Anisotropy of magnetic properties in ferrimagnetic ytterbium iron garnet under high magnetic fields

The magnetic anisotropy in ytterbium iron garnet (YbIG) is theoretically investigated under high magnetic fields (up to 160 kOe). According to the crystal field effect in ytterbium gallium garnet (YbGaG), a detailed discussion of crystal-field interaction in YbIG is presented where a suitable set of crystal-field parameters is obtained. Meanwhile, the influences of nine crystal-field parameters on the crystal-field energy splitting are analyzed. On the other hand, considering the ytterbium-iron (Yb-Fe) superexchange interaction of YbIG, the spontaneous magnetization is calculated at different temperatures for the [111] direction. In particular, we demonstrate that the Wesis constant lambda is the function of 1/T in YbIG. In addition, the field dependences of the magnetization for the [110] and [111] directions are theoretically described where a noticeable anisotropy can be found. Our theory further confirms the great contribution of anisotropic Yb-Fe superexchange interaction to the anisotropy of the magnetization in YbIG. Moreover, our theoretical results are compared with the available experiments.

Thermodynamic properties of Cu-3(CO3)(2)(OH)(2) and the spin-1/2 distorted diamond Heisenberg chain

The thermodynamic properties of the spin-1/2 diamond quantum Heisenberg chain model have been investigated by means of the transfer matrix renormalization group (TMRG) method. Considering different crystal structures, by changing the interactions among different spins and the external magnetic fields, we first investigate the magnetic susceptibility, magnetization, and specific heat of the distorted diamond chain as a model of ferrimagnetic spin systems. The susceptibility and the specific heat show different features for different ferromagnetic (F) and antiferromagnetic (AF) interactions and different magnetic fields. A 1/3 magnetization plateau is observed at low temperature in a magnetization curve. Then, we discuss the theoretical mechanism of the double-peak structure of the magnetic susceptibility and the three-peak structure of the specific heat of the compound Cu-3(CO3)(2)(OH)(2), on which an elegant measurement was performed by Kikuchi [Phys. Rev. Lett. 94, 227201 (2005)]. Our computed results are consistent with the main characteristics of the experimental data. Meanwhile, we find that the double-peak structure of susceptibility can be found in several different kinds of spin interactions in the diamond chain. Moreover, a three-peak behavior is observed in the TMRG results of magnetic susceptibility. In addition, we perform calculations relevant for some experiments and explain the characteristics of these materials. (c) 2007 American Institute of Physics.

Loess magnetic properties in the Ili Basin and their correlation with the Chinese Loess Plateau

     Over the past two decades, magnetoclimatological studies of loess-paleosol sequences in the Chinese Loess Plateau (CLP) have made outstanding achievements, which greatly promote the understanding of East Asian paleomonsoon evolution, inland aridification of Asia, and past global climate changes. Loess magnetic properties of the CLP have been well studied. In contrast, loess magnetic properties from outside the CLP in China have not been fully understood. We have little knowledge about the magnetic properties of loess in the Ili Basin, an intermontane depression of the Tianshan (or Tien Shan) Mountains. Here, we present the results of rock magnetic measurements of the Ili loess including mass magnetic susceptibility (χ) and anhysteretic remanent magnetization (ARM), high/low temperature dependence of susceptibility (TDS) and hysteresis, as well as X-ray diffraction (XRD) for mineral analysis. Based on the comparison with loess-paleosol sequences in the CLP (hereafter referred to as the Chinese loess), we discuss the possible magnetic susceptibility enhancement mechanism of the Ili loess. The results show that 1) the total magnetic mineral concentration of the Ili loess is far lower than that of the Chinese loess, though they have similar magnetic mineral compositions. The ferrimagnetic minerals in the Ili loess are magnetite and maghemite, and the antiferromagnetic mineral is hematite; XRD analysis also identifies the presence of ilmenite. The ratio of maghemite is lower in the Ili loess than in the Chinese loess, but the ratios of magnetite and hematite are higher in the Ili loess than in the Chinese loess. 2) The granularity of magnetic minerals in the Ili loess, dominated by pseudo-single domain (PSD) and multi-domain (MD) grains, is generally much coarser than that of the Chinese loess. Ultrafine pedogenically-produced magnetic grains have a very limited contribution to the susceptibility enhancement. Rather, PSD and MD particles of magnetite and maghemite are the main contributors to the enhancement of susceptibility in the Ili loess. 3) The susceptibility enhancement mechanism for the Ili loess is complicated and superimposes both a wind velocity/vigor model (Alaskan or Siberian model) and the in situ ultrafine grain pedogenic model; the former might play an important role in the Ili loess. 4) Magnetic susceptibility enhancements of the Ili loess are related not only to the eolian input of the source area, but also to the local climate, landform, and geological background. Therefore, great care should be taken when reconstructing paleoclimate using magnetic susceptibility data from the Ili loess.

Ab initio study on the electronic, magnetic, and mechanical properties of CaCu3V4O12

The electronic, magnetic, and mechanical properties of CaCu3V4O12 are investigated by use of the density functional theory method. The calculated results indicate that CaCu3V4O12 is a half-metallic and ferrimagnetic compound. The magnetic coupling for Cu-V is antiferromagnetic, while those for Cu-Cu and V-V are ferromagnetic. The obtained elastic constants suggest that the compound is mechanically stable. The calculated oxidation states and density of states reveal the existence of a mixed valence for Cu and V. This supports the experimental observation of the mixed valence in Ca2+Cu2+Cu2+(V25+V24+)O-12.

Half metallic properties of Sr2CuOsO6

The half metallic properties of the recent synthesized Sr2CuOsO6 were predicted by using the density functional theory. The effects of electron correlation and spin-orbit coupling (SOC) were studied. The calculations show that without considering SOC effect, Sr2CuOsO6 is half metallic and ferrimagnetic. By including both electron correlation and spin-orbit coupling, the total spin magnetic moment is 0.89 mu(B), total orbital moment 0.43 mu(B) in opposite direction, making the net magnetic moment 0.46 mu(B). SOC ruins the half metallic character. Crown Copyright (C) 2009 Published by Elsevier B. V. All rights reserved.

Ferrimagnetic and half-metallic CaCu3Fe4O12: Prediction from first principles investigation

The structural stability and physical properties of CaCu3Fe4O12 were studied by the use of the full-potential linearized augmented plane wave method. The authors' calculated result indicates that the title compound is stable both thermodynamically and mechanically. It is ferrimagnetic and half-metallic. The calculated magnetic structure reveals that the coupling of Cu-Fe is antiferromagnetic, while those of Cu-Cu and Fe-Fe are ferromagnetic.

Magnetic and electronic properties of CaCu3Cr4O12 and CaCu3Cr2Sb2O12 by first-principles density functional calculation

The electronic and magnetic properties of CaCu3Cr4O12 and CaCu3Cr2Sb2O12 are investigated by the use of the full-potential linearized augumented plane wave (FPLAPW) method. The calculated results indicate that CaCu3- Cr4O12 is a ferrimagnetic and half-metallic compound, in good agreement with previous theoretical studies. CaCu3- Cr2Sb2O12 is a ferrimagnetic semiconductor with a small gap of 0.136 eV. In both compounds, because Cr4+ 3d (d(2)) and Cr3+ 3d (d(3)) orbitals are less than half filled, the coupling between Cr-Cu is antiferromagnetic, whereas that between Cu-Cu and Cr-Cr is ferromagnetic. The total net spin moment is 5.0 and 3.0 mu(B) for CaCu3Cr4O12 and CaCu3Cr2Sb2O12, respectively. In CaCu3Cr4O12, the 3d electrons of Cr4+ are delocalized, which strengthens the Cr-Cr ferromagnetic coupling. For CaCu3Cr2Sb2O12, the doping of nonmagnetic ion Sb5+ reduces the Cr-Cr ferromagnetic coupling, and the half-filled Cr3+ t(2g) (t(2g)(3)) makes the chromium 3d electrons localized. In addition, the ordering arrangement of the octahedral chromium and antimony ions also prevents the delocalization of electrons. Hence, CaCu3Cr2Sb2O12 shows insulating behavior, in agreement with the experimental observation.

Influence of Mn-O-Mn bond angle on the magnetic and electronic properties in YBaMn2O5

The influence of the Mn-O-Mn bond angle on the magnetic and electronic properties of YBaMn2O5 was studied by density functional theory, which was implemented in the CASTEP code. In practical calculation, both G- and A-type antiferromagnetic (AFM) orderings were considered. The calculated results indicated that G-type is more stable than A-type, in agreement with both experiment and previous theoretical study. It is also interesting to note that a transition from G-type to A-type at an Mn-O-Mn angle of ca. 170 degrees was found upon increasing Mn-O-Mn angle. Therefore, the calculation suggested that what is essential to stabilize the G-type AFM state is the reduction of the Mn-O-Mn bond angle. For both magnetic orderings, the compound changes from semiconductor to metal with the increase of Mn-O-Mn angle.

From dissymmetrical mononuclear entities to centrosymmetrical heterotrinuclear complex with 2D supramolecular structure: synthesis, characterization, crystal structure, and magnetic properties

A new centrosymmetrical heterotrinuclear complex, {[Cu(oxbe)](2)Co(H2O)(2)}.2DMF.DMA with 2D supramolecular structure, has been obtained by the self-assembly of a dissymmetrical building block [Cu(oxbe)](-) with bivalent metal ion Co2+, where H(3)oxbe is dissymmetrical ligand N-benzoato-N'-(2-aminoethyl)oxamido, DMF = dimethylformamide, DMA = dimethylamine. Its structure was determined by single crystal X-ray analysis. The molecular structure is centrosymmetrical with the cobalt atom lying on an inversion center. Through the hydrogen bonds and d-pi stacking interactions, a 2D supramolecular structure is formed. This study exemplifies a new method for the assembly of supramolecular structure using a dissymmetrical brick. Magnetic susceptibility measurements (5-300 K) indicate that the central cobalt and terminal copper metal ions are antiferromagnetically coupled with J = -23.1 cm(-1).