ELECTRONIC AND MAGNETIC-STRUCTURE OF THE TERNARY COMPOUND ND2FE17N

The electronic and the magnetic structure of the Nd2Fe17N1 phase in the family of Nd-Fe-N ternary compounds have been calculated using the first-principles, spin-polarized orthogonalized linear-combination-of-atomic-orbitals method. Results are presented in the form of site-decomposed and spin-projected partial density of states. The occupation sites of the three N atoms are determined by an average radial distribution of all possible N site configurations. Both cases of N occupying the 3b and the 18g sites are studied. The results indicate that the 6c Fe sites have the maximum and the 18h Fe sites have the minimum local moments. This is in good agreement with experiment. It is concluded that the influence on the local moment due to lattice expansion is less important compared to that due to interatomic interaction between the N atom and its neighbors. The results also show the important role of N atoms in raising the Curie temperature of this compound.

Electronic states and magnetotransport in quantum waveguides with nonuniform magnetic fields

The electronic states and magnetotransport properties of quantum waveguides (QW's) in the presence of nonuniform magnetic fields perpendicular to the QW plane are investigated theoretically. It is found that the magnetoconductance of those structures as a function of Fermi energy exhibits stepwise variation or square-wave-like oscillations, depending on the specific distributions (both in magnitude and direction) of nonuniform magnetic fields in QW's. We have investigated the dual magnetic strip structures and three magnetic strip structures. The character of the magnetotransport is closely related to the effective magnetic potential and the energy-dispersion spectrum of electron in the structures. It is found that dispersion relations seem to be combined by different sets of dispersion curves that belong to different individual magnetic subwaveguides. The magnetic effective potential leads to the coupling of states and the substantial distortion of the original dispersion curves at the interfaces in which the abrupt change of magnetic fields appears. Magnetic scattering states are created. Only in some three magnetic strip structures, these scattering states produce the dispersion relations with oscillation structures superimposed on the bulk Landau levels. It is the oscillatory behavior in dispersions that leads to the occurrence of square-wave-like modulations in conductance.

Research and Development of Electronic and Optoelectronic Materials in China

于2010-11-23批量导入

Electronic and magnetic properties of YBa2Fe3O8 from a first-principles study

The electronic and magnetic properties of YBa2Fe3O8 have been systematically investigated within the framework of density-functional theory using the standard generalized gradient approximation (GGA) as well as the GGA plus Hubbard U(GGA + U) method. The GGA results show that the G-type antiferromagnetic (AFM) state is preferred among the considered magnetic configurations. The striking ionic character is shown for Y and Ba atoms while very strong hybridization is found between Fe 3d and O 2p orbitals

Thiacalix[4]arene-Supported Planar Ln(4) (Ln = Tb-III, Dy-III) Clusters: Toward Luminescent and Magnetic Bifunctional Materials

This paper reports the syntheses, crystal structures, and luminescent and magnetic properties of four tetranuclear Tb-III (1 and 3) and Dy-III (2 and 4) complexes supported by p-phenylthiacalix[4]arene (H(4)PTC4A) and p-tert-butylthiacalix-[4]arene (H(4)TC4A). All four frameworks can be formulated as [Ln(4)(III)(PTC4A/TC4A)(2)(mu(4)-OH)Cl-3(CH3OH)(2)(H2O)(3)], and some methanol and water solvent molecules are occupied in the interstices. The compounds are featured with a sandwichlike unit constructed by two tail-to-tail calixarene molecules and a planar tetragonal (mu(4)-OH)Ln(4) cluster. The photoluminescent analyses suggest that there is an efficient ligand-to-Ln(III) energy transfer for compounds 1-3 and H(4)PTC4A is a more efficient "antenna" than H(4)TC4A.

Electronic and magnetic properties of the monoclinic phase BiCrO3 from first-principles studies

Based on density functional theory, we systematically studied the electronic and magnetic properties of the real experimental structural phase BiCrO3 with the space group C2/c. It is found that the ground state is a moderately correlated Mott-Hubbard insulator with G-type antiferromagnetic structure, which is in agreement with the experimental observations. The magnetism can be qualitatively understood in terms of the superexchange mechanism via Cr1(t(2g))-O 2p-Cr-2(t(2g)). Moreover, the total energies calculated for various magnetic orderings lead to an estimate of the magnetic interaction constants.

Processible nanostructured materials with electrical conductivity and magnetic susceptibility: Preparation and properties of maghemite polyaniline nanocomposite films

We here present a versatile process for the preparation of maghemite/polyaniline (gamma-Fe2O3/ PAn) nanocomposite films with macroscopic processibility, electrical conductivity, and magnetic susceptibility. The gamma-Fe2O3 nanoparticles are coated and the PAn chains are doped by anionic surfactants of omega-methoxypoly(ethylene glycol) phosphate (PEOPA), 4-dodecylbenzenesulfonic acid (DBSA), and 10-camphorsulfonic acid (CSA). Both the coated gamma-Fe2O3 and the doped PAn are soluble in common organic solvents, and casting of the homogeneous solutions gives free-standing nanocomposite films with gamma-Fe2O3 contents up to similar to 50 wt %. The morphology of the gamma-Fe2O3 nanoparticles are characterized by transmission electron microscopy, UV-vis spectroscopy, and X-ray diffractometry. The gamma-Fe2O3/PAn films prepared from chloroform/m-cresol solutions of DBSA-coated gamma-Fe2O3 and CSA-doped PAn are conductive (sigma = 82-237 S/cm) and superpapamagnetic, exhibiting no hysteresis at room temperature. The zero-field-cooled magnetization experiment reveals that the nanocomposite containing 20.8 wt % gamma-Fe2O3 has a blocking temperature (T-b) in the temperature region of 63-83 K.

Structure and magnetic properties of CoNiP nanowire arrays embedded in AAO template

Ternary CoNiP nanowire (NW) arrays have been synthesized by electrochemical deposition inside the nanochannels of anodic aluminum oxide (AAO) template. The CoNiP NWs deposited at room temperature present soft magnetic properties, with both parallel and perpendicular coercivities less than 500 Oe. In contrast, as the electrolyte temperature (T-elc) increases from 323 to 343 K, the NWs exhibit hard magnetic properties with coercivities in the range of 1000-2500 Oe. This dramatic increase in coercivities can be attributed to the domain wall pinning that is related to the formation of Ni and Co nanocrystallites and the increase of P content. The parallel coercivity (i.e. the applied field perpendicular to the membrane surface) maximum as high as 2500 Oe with squareness ratio up to 0.8 is achieved at the electrolyte temperature of 328 K. It has been demonstrated that the parallel coercivity of CoNiP NWs can be tuned in a wide range of 200-2500 Oe by controlling the electrolyte temperature, providing an easy way to control magnetic properties and thereby for their integration with magnetic-micro-electromechanical systems (MEMS). (C) 2008 Elsevier B.V. All rights reserved.

First-principles calculations of electronic structures and absorption spectra of YAlO3 crystals with F center

National Nature Science Foundation of China (Grant No. 60607015)

Electronic structure and exciton states in the freestanding ZnO nanorods

The electronic structure and exciton states of cylindrical ZnO nanorods with radius from 2 to 6 nm are investigated based on the framework of the effective-mass theory. Using the adiabatic approximation, the exciton binding energies taking account of the dielectric mismatch are solved exactly when the total angular momentum of the exciton states L = 0 and L = +/- 1. We find that the exciton binding energies can be enhanced greatly by the dielectric mismatch and the calculated results are almost consistent with the experimental data. Meanwhile, we obtain the optical transition rule when the small spin-obit splitting Delta(so) of ZnO is neglected. Furthermore, the radiative lifetime and linear optical susceptibilities chi(w) of the exciton states are calculated theoretically. The theoretical results are consistent with the experimental data very well. (C) 2009 American Institute of Physics. [DOI 10.1063/1.3125456]

The structural, morphological and magnetic characteristics of Mn-implanted nonpolar a-plane GaN films

Dilute magnetic nonpolar GaN films have been fabricated by implanting Mn into unintentionally doped nonpolar a-plane GaN films at room temperature, and a subsequent rapid thermal annealing. The X-ray diffraction analysis shows that after rapid thermal annealing the peak of the GaN X-ray diffraction curve shifts to a lower angle, indicating a slight expansion of the GaN crystal lattice. Atomic force microscopy analysis shows that the annealing process does not change the morphology of the sample greatly. Magnetic property analysis indicates that the as-annealed sample shows obvious ferromagnetic properties. (C) 2009 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim

Magnetic ordering and irreversible magnetization between ZFC and FC states in RCo5Ga7 compounds

The magnetic properties of RCo5Ga7 (R = Y, Tb, Dy, Ho and Er) compounds which crystallize in the ScFe6Ga6-type structure have been studied. The compounds with R, Y, Tb, Dy, Ho and Er display behaviour similar to semiconductors. The Co transition metal sublattice is ferrimagnetic with a very low spontaneous magnetization. The ferrimagnetic ordering observed for R = Y, Tb, Dy, Ho and Er is due to the transition metal sublattice with transition temperatures at about 295 K. At low temperatures, the magnetic ordering for R Tb, Dy, Ho and Er is due to the rare-earth sublattice, which is ferromagnetic with a Curie temperature below 5 K. By fitting the linear part of the inverse magnetization, the effective magnetic moment of the R ion is found to be close to its expected theoretical value, with paramagnetic Curie temperatures below 5 K. Due to the paramagnetic nature of the R sublattice above 60 K, the ferrimagnetic ordering temperature of the Co sublattice does not vary with the type of rare-earth ion. The irreversibility of the magnetization of YCo5Ga7, as measured in zero-field cooled (ZFC) and field cooled (FC) states, is attributed to movement of domain walls. Application of a large enough applied field completes the movement of the domain wall from the low-temperature to the high-temperature one at 5 K. With a very low magnetic field 100 Oe, the difference between the ZFC and the FC shrinks. (C) 2004 Elsevier B.V. All rights reserved.

Room-temperature spin-oriented photocurrent under near-infrared irradiation and comparison of optical means with Shubnikov de-Haas measurements in AlXGa1-XN/GaN heterostructures

The admixture of linear and circular photogalvanic effects and (CPGEs) in AlxGa1-xN/GaN heterostructures has been investigated quantitatively by near-infrared irradiation at room temperature. The spin-based photocurrent that the authors have observed solidly indicates the sizable spin-orbital interaction of the two-dimensional electron gas in the heterostructures. Further analysis shows consistency between studies by optical and magnetic (Shubnikov de-Haas) measurements on the spin-orbital coupling effects among different AlxGa1-xN/GaN heterostructures, indicating that the CPGE measurement is a good way to investigate the spin splitting and the spin polarization in semiconductors. (C) 2007 American Institute of Physics.