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.

Glass transition and crystallization process of hard magnetic bulk Nd60Al10Fe20Co10 metallic glass

Glass transition and crystallization process of bulk Nd60Al10Fe20Co10 metallic glass were investigated by means of dynamic mechanical thermal analysis (DMTA), differential scanning calorimetry (DSC), X-ray diffraction (XRD) and scanning electronic microscopy (SEM). It is shown that the glass transition and onset crystallization temperature determined by DMTA at a heating rate of 0.167 K/s are 480 and 588 K respectively. The crystallization process of the metallic glass is concluded as follows: amorphous alpha-->alpha' + metastable FeNdAl novel phase -->alpha' + primary delta phase-->primary delta phase + eutectic delta phase Nd3Al phase + Nd3Co phase. The appearance of hard magnetism in this alloy is ascribed to the presence of amorphous phase with highly relaxed structure. The hard magnetism disappeared after the eutectic crystallization of amorphous phase.

QM/MM and Classical Molecular Dynamics Simulation of Histidine-Tagged Peptide Immobilization on Nickel Surface

The hybrid quantum mechanics (QM) and molecular mechanics (MM) method is employed to simulate the His-tagged peptide adsorption to ionized region of nickel surface. Based on the previous experiments, the peptide interaction with one Ni ion is considered. In the QM/MM calculation, the imidazoles on the side chain of the peptide and the metal ion with several neighboring water molecules are treated as QM part calculated by “GAMESS”, and the rest atoms are treated as MM part calculated by “TINKER”. The integrated molecular orbital/molecular mechanics (IMOMM) method is used to deal with theQMpart with the transitional metal. By using the QM/MM method, we optimize the structure of the synthetic peptide chelating with a Ni ion. Different chelate structures are considered. The geometry parameters of the QM subsystem we obtained by QM/MM calculation are consistent with the available experimental results. We also perform a classical molecular dynamics (MD) simulation with the experimental parameters for the synthetic peptide adsorption on a neutral Ni(1 0 0) surface. We find that half of the His-tags are almost parallel with the substrate, which enhance the binding strength. Peeling of the peptide from the Ni substrate is simulated in the aqueous solvent and in vacuum, respectively. The critical peeling forces in the two environments are obtained. The results show that the imidazole rings are attached to the substrate more tightly than other bases in this peptide.

Glass Transition and Thermal Stability of Hard Magnetic Bulk NdAlFeCo Metallic Glass

Glass transition and thermal stability of bulk Nd60Al10Fe20Co10 metallic glass were investigated by means of dynamic mechanical thermal analysis (DMTA), differential scanning calorimetry (DSC), X-ray diffraction (XRD) and scanning electronic microscopy (SEM). The glass transition temperature, not revealed by DSC, is alternatively determined by DMTA via storage modulus E' and loss modulus E" measurement to be 498 K at a heating rate of 0.167 K s (-1). The calculated reduced glass transition temperature (T-g/T-m) is 0.63. The large value of T-g/T-m of this alloy is consistent with its good glass-forming ability. The crystallization process of the metallic glass is concluded as follows: amorphous --> amorphous + metastable FeNdAl phase --> amorphous + primary delta-FeNdAl phase --> primary delta-phase + eutectic delta-phase + Nd3Al + Nd3Co. The appearance of hard magnetism in this alloy is ascribed to the presence of amorphous phase with highly relaxed structure. The hard magnetism disappeared after the eutectic crystallization of the amorphous phase. (C) 2002 Elsevier Science B.V. All rights reserved.

QM/MM and Classical Molecular Dynamics Simulation of Histidine-Tagged Peptide Immobilization on Nickel Surface

The hybrid quantum mechanics (QM) and molecular mechanics (MM) method is employed to simulate the His-tagged peptide adsorption to ionized region of nickel surface. Based on the previous experiments, the peptide interaction with one Ni ion is considered. In the QM/MM calculation, the imidazoles on the side chain of the peptide and the metal ion with several neighboring water molecules are treated as QM part calculated by "GAMESS", and the rest atoms are treated as MM part calculated by "TINKER". The integrated molecular orbital/molecular mechanics (IMOMM) method is used to deal with the QM part with the transitional metal. By using the QM/MM method, we optimize the structure of the synthetic peptide chelating with a Ni ion. Different chelate structures are considered. The geometry parameters of the QM subsystem we obtained by QM/MM calculation are consistent with the available experimental results. We also perform a classical molecular dynamics (MD) simulation with the experimental parameters for the synthetic peptide adsorption on a neutral Ni(100) surface. We find that half of the His-tags are almost parallel with the substrate, which enhance the binding strength. Peeling of the peptide from the Ni substrate is simulated in the aqueous solvent and in vacuum, respectively. The critical peeling forces in the two environments are obtained. The results show that the in-tidazole rings are attached to the substrate more tightly than other bases in this peptide.

Adsorption of formaldehyde molecule on the intrinsic and Al-doped graphene: a first principle study

To search for a high sensitivity sensor for formaldehyde (H2CO), We investigated the adsorption of H2CO on the intrinsic and Al-doped graphene sheets using density functional theory (DFT) calculations. Compared with the intrinsic graphene, the Al-doped graphene system has high binding energy value and short connecting distance, which are caused by the chemisorption of H2CO molecule. Furthermore, the density of states (DOS) results show that orbital hybridization could be seen between H2CO and Al-doped graphene sheet, while there is no evidence for hybridization between the H2CO molecule and the intrinsic graphene sheet. Therefore, Al-doped graphene is expected to be a novel chemical sensor for H2CO gas. We hope our calculations are useful for the application of graphene in chemical sensor.