First-principles investigation of the electronic structure and magnetism of eskolaite

The electronic structure and magnetism of eskolaite are studied by using first-principles calculations where the on-site Coulomb interaction and the exchange interaction are taken into account and the LSDA+U method is used.The calculated energies of magnetic configurations are very well fitted by the Heisenberg Hamiltonian with interactions in five neighbour shells; interaction with two nearest neighbours is found to be dominant. The Neel temperature is calculated in the spin-3/2 pair-cluster approximation. It is found that the measurements are in good agreement with for the values of U and J that are close to those obtained within the constrained occupation method.The band gap is of the Mott-Hubbard type.

The orbital scale evolution of regional climate recorded in a long sediment core from Heqing；China

IEECAS SKLLQG

Medium-spin states in Ge-70 and the role of the g(9/2) orbital

Medium-spin states of Ge-70 have been studied via the Ni-60(C-12,2p gamma)Ge-70 reaction at 45 MeV. The ground-state band and the second 0(+) band have been extended to the 12(+) and 8(+) states, respectively. Two negative-parity bands, one of which has a coupled structure and the other has a decoupled structure, have been observed additionally. Although the latter decoupled structure was known up to the (21(-)) state from a previous experiment, the part of the level scheme up to the 15(-) state has been largely modified by the present experiment. Backbendings observed in the positive- and negative-parity yrast bands have been compared with those of the neighboring even Ge isotopes. The experimental level structure has been compared with the shell-model calculations in the model space (2p(3/2), 1f(5/2), 2(p1/2), 1g(9/2)) employing two kinds of effective interactions, one of which is an extended P + QQ interaction with monopole interactions and the other is developed from a renormalized G matrix. Microscopic structures of the observed bands have been discussed with the help of the shell-model calculations.

Magnetic structure and orbital ordering in tetragonal and monoclinic KCrF3 from first-principles calculations

KCrF3 has been systematically investigated by using the full-potential linearized augmented plane wave plus local orbital method within the generalized gradient approximation and the local spin density approximation plus the on-site Coulomb repulsion approach. The total energies for ferromagnetic and three different antiferromagnetic configurations are calculated in the high-temperature tetragonal and low-temperature monoclinic phases, respectively.

Studies on the magnetism of cobalt ferrite nanocrystals synthesized by hydrothermal method

Fe-Co/CoFe2O4 nanocomposite and CoFe2O4 nanopowders were prepared by the hydrothermal method. The structure of magnetic powders were characterized by X-ray diffraction diffractometer (XRD), field emission scanning electron microscopy (FE-SEM), transmission electron microscopy (TEM), thermal gravity analysis (TGA) and differential thermal analysis (DTA) analysis, X-ray photoelectron spectrometry (XPS), and Fourier transform infrared spectra (FTIR) techniques, while magnetic properties were determined by using a vibrating sample magnetometer (VSM) at room temperature.

Charge, orbital, and magnetic ordering in YBaFe2O5 from first-principles calculations

First principles calculations using the augmented plane wave plus local orbitals method, as implemented in the WIEN2k code, have been used to investigate the electronic and magnetic properties of YBaFe2O5, especially as regards the charge-orbital ordering. Although the total 3d charge disproportion is rather small, an orbital order parameter defined as the difference between t(2g) orbital occupations of Fe2+ and Fe3+ cations is large (0,73) and gives unambiguous evidence for charge and orbital ordering: Strong hybridization between O 2p and Fe e(g) states results in the nearly complete loss of the separation between the total charges at the Fe2+ and Fe3+ atoms.

Orbital ordering in Cs2AgF4 from first principles

First-principles calculations using the augmented plane wave plus local orbital method, as implemented in the WIEN2K code, have been used to investigate the structural, electronic, and magnetic properties of the layered perovskite Cs2AgF4. Our calculations indicate that an orthorhombic ground state for Cs2AgF4 is energetically favored over tetragonal. We also find that Cs2AgF4 should be a strong two-dimensional ferromagnet, with very weak antiferromagnetic coupling between the layers, in agreement with the experiment. More importantly, an antiferrodistortive ordering of z(2)-x(2) and z(2)-y(2) orbitals is inferred from the density of states and from a spin density isosurface analysis.

STUDY ON BONDING AND 4F ORBITAL EFFECT OF LANTHANIDE COMPOUNDS

The bonding and the 4f orbital effect of lanthanide elements at different valence state in their compounds have been studied by INDO method in this paper. The results obtained show that the bonding of lanthanide compounds is affected by many factors, such as valence state, ionic radius, ligand, coordinate number, space configuration etc. The strength of bonds composed of different ligands with lanthanide is distinctly different. The covalence of Ln-L bonds of lanthanide ions at high valence state in their compounds is larger than that at low valence state, The covalency at low coordinate number is larger than that at high coordinate number. Some lanthanide compounds with special configuration, besides sigma-bond, can form p(pi)-d(pi) dative bond with much overlap, which makes the Ln-L bond increase markedly. The effect of 4f orbitals on bonding is far less than that of 5d orbitals. The Ln 4f orbitals at 3 or 2 valence state may be considered to be essentially localized, while the contribution of 4f orbitals on bonding in 4 valent cerium compounds increases obviously, up to 1%.

泥河湾盆地磁性地层学研究——以东谷索和岑家湾剖面为例

The Nihewan Basin is a key area for research into human occupation at high northern latitudes in northeast Asia after the initial expansion of early humans out of Africa. Well-developed late Cenozoic lacustrine deposit sequence in this basin offers a unique opportunity to address this issue. In this thesis, detailed magnetostratigraphic investigation coupled with mineral magnetism was conducted on the Donggutuo and Cenjiawan sections in the eastern basin, where lacustrine deposits sequences containing the Donggutuo, Maliang and Cenjiawan Paleolithic sites are well developed. The sequences are mainly composed of grayish-white clays, grayish-green clayey silts, grayish-yellow silts and fine-grained brown sands, which have recorded reliable polarity variations of geomagnetic field.Characteristics of the anisotropy of magnetic susceptibility show that the sediments have preserved typical original magnetic fabric for sediments, indicating that the strata were developed in a low-energy lake environment and were never perturbed by tectonic stress since deposition. High-temperature magnetic susceptibility measurements (x-T) of representative specimens and demagnetization experiments indicate that the dominant magnetic mineral and remanent carrier at the two sections is magnetite. In addition, hematite and possibly minor maghemite exists in some portions of the sequences. The majority of the samples have relatively simple demagnetization behaviors. After removal of soft magnetic components, the stable characteristic remanent magnetizations (ChRMs) are isolated, which can represent the original remanences.The Donggutuo section mainly records the Brunhes chron, the Matuyama chron and the Jaramillo subchron. The Maliang stone artifact layer occurs just below the Brunhes/Matuyama boundary; and the Donggutuo artifact layer, just below the Jaramillo onset. Accordingly, the Maliang and Donggutuo sites can be dated at about 0.78 Ma and 1.1 Ma, respectively. The Cenjiawan section has recorded a portion of the Matuyama chron. After correlations with the magnetic polarity sequence of the Majuangou section adjacent to this section, the Cenjiawan stone artifact layer is determined below the Jaramillo onset, with an estimated age of 1.1 Ma.To establish the magnetic stratigraphy framework for the lacustrine sediments in the eastern Nihewan Basin, this thesis draws on the magnetic polarity sequences of the Donggutuo and Cenjiawan sections as well as previously obtained results from the Majuangou, Haojiatai, Xiaochangliang and Donggou sections for magnetostratigraphic correlations. The accumulation of the lacustrine sequences at the east margin of the basin commenced from about 2.0 Ma. These sequences record not only the coarse magnetostratigraphy of the Brunhes normal chron and the middle to late Matuyama reverse chron (that is, the Jaramillo and Olduvai subchrons) but also some of the fine structure (that is, the Kamikatsura, Santa Rosa, Punaruu and Cobb Mountain geomagnetic events). The development of the Nihewan paleolake experienced at least twice large expansion periods, split by a large-scale shrinking event in the middle period of the paleolake development. The accumulation of the lacustrine strata was controlled by fault activities.After temporal control for the Donggutuo, Maliang and Cenjiawan Paleolithic sites were established, the three sites along with other well-dated Paleolithic/hominin sites of the Early Pleistocene in North China were combined to construct a chronological sequence of early human occupation in northeastern Asia. Furthermore, after incorporation of paleoclimate changes retrieved from Chinese loess/paleosol sequences and marine sediments, it could be possibly proposed that human groups of the Early Pleistocene in North China might have survived repeated warm/humid interglacials and cold/dry glacials, which were paced by earth orbital variations of the Eastern paleomonsoon.