Magnetic coupling properties of rare-earth metals (Gd, Nd) doped ZnO: First-principles calculations

The electronic structure and magnetic coupling properties of rare-earth metals (Gd, Nd) doped ZnO have been investigated using first-principles methods. We show that the magnetic coupling between Gd or Nd ions in the nearest neighbor sites is ferromagnetic. The stability of the ferromagnetic coupling between Gd ions can be enhanced by appropriate electron doping into ZnO Gd system and the room-temperature ferromagnetism can be achieved. However, for ZnO Nd system, the ferromagnetism between Nd ions can be enhanced by appropriate holes doping into the sample. The room-temperature ferromagnetism can also be achieved in the n-conducting ZnO Nd sample. Our calculated results are in good agreement with the conclusions of the recent experiments. The effect of native defects (V-Zn, V-O) on the ferromagnetism is also discussed. (C) 2009 American Institute of Physics. [DOI 10.1063/1.3176490]

Room Temperature Ferromagnetism of Mn Implanted AlInN

Ferromagnetic properties of Mn-implanted wurtzite AlxIn1-xN/GaN thin films grown by metal organic chemical vapor deposition (MOCVD) were observed using a quantum design superconducting quantum interference device (SQUID) magnetometer. Hysteresis behavior with a reasonably high saturation magnetic moment at room temperature for all the samples was noted, Two optical thresholds were observed at 1.58 and 2.64 eV, which are attributed to internal transition (E-5 -> T-5(2)) of Mn3+ (d(4)) and hole emission from the neutral Mn acceptor level to the valence band respectively. Bound magnetic polaron formation is considered to be the origin of ferromagnetism in our samples. (c) 2009 The Japan Society of Applied Physics

Mossbauer spectroscopy study of Fe-57 in R3Fe29-xTx (R=Y, Ce, Nd, Sm, Gd, Tb and Dy; T=V and Cr)

Fe-57 Mossbauer spectra for the Fe atoms in the R3Fe29-xTx (R=Y, Ce, Nd, Sm, Gd, Tb, Dy; T=V, Cr) compounds were collected at 4.2 K. The analysis of Mossbauer spectra was based on the results of magnetization and neutron powder diffraction measurements. The average Fe magnetic moments at 4.2 K, deduced from our data, are in accord with magnetization measurements. The average hyperfine field of Tb3Fe29-xCrx (x=1.0, 1.5, 2.0, and 3.0) decreases with increasing Cr concentration, which is also in accordance with the variation of the average Fe magnetic moment in the Tb3Fe29-xCrx compounds.

High-field ferromagnetic resonance in fine particles

We investigate high-field ferromagnetic resonance of superparamagnetic particles with uniaxial anisotropy, In this case, since the field is large enough to saturate the magnetization, the thermal orientational fluctuations of the magnetic moment of the particle are negligible. Thus, we derive the dynamic susceptibility of the system on the basis of an independent particle model. High-field ferromagnetic resonance has been performed on fine cobalt particles, The analysis of the spectra obtained at different frequencies allows us to estimate the effective magnetic anisotropy, the gyromagnetic ratio, and the transverse relaxation time. (C) 1998 Elsevier Science B.V. All rights reserved.

CALCULATED ELECTRONIC AND MAGNETIC-STRUCTURES OF THE NEW TERNARY RARE-EARTH IRON NITRIDE ND2FE17N3

The electronic and magnetic structures of Nd2Fe17 and Nd2Fe17N3 have been calculated using the first-principle, spin-polarized orthogonalized linear combination of atomic orbitals method. Comparative studies of the two materials reveal important effects of the nitrogen atoms (at 9e site) on the electronic and magnetic structures. Results are presented for the total density of states, site-projected partial density of states and the spin magnetic moments on four nonequivalent Fe sites. The highest magnetic moments are found to be located on the 6c site for Nd2Fe17 and on the 9d site for Nd2Fe17N3, in agreement with the neutron and Mossbauer experiments. The variation trends of the magnetic moments on different Fe sites are discussed in terms of the separation between Fe and N atoms. Compared with Nd2Fe17, an increase in the exchange splitting of the Fe d band is found in Nd2Fe17N3, which accounts for its higher Curie temperature as observed in experiments. The calculated results show that the nitrogen atoms are charge acceptors in these compounds.

Mossbauer spectroscopy study of Fe-57 in R3Fe29-xTx (R=Y, Ce, Nd, Sm, Gd, Tb and Dy; T=V and Cr)

Fe-57 Mossbauer spectra for the Fe atoms in the R3Fe29-xTx (R=Y, Ce, Nd, Sm, Gd, Tb, Dy; T=V, Cr) compounds were collected at 4.2 K. The analysis of Mossbauer spectra was based on the results of magnetization and neutron powder diffraction measurements. The average Fe magnetic moments at 4.2 K, deduced from our data, are in accord with magnetization measurements. The average hyperfine field of Tb3Fe29-xCrx (x=1.0, 1.5, 2.0, and 3.0) decreases with increasing Cr concentration, which is also in accordance with the variation of the average Fe magnetic moment in the Tb3Fe29-xCrx compounds.

High-field ferromagnetic resonance in fine particles

We investigate high-field ferromagnetic resonance of superparamagnetic particles with uniaxial anisotropy, In this case, since the field is large enough to saturate the magnetization, the thermal orientational fluctuations of the magnetic moment of the particle are negligible. Thus, we derive the dynamic susceptibility of the system on the basis of an independent particle model. High-field ferromagnetic resonance has been performed on fine cobalt particles, The analysis of the spectra obtained at different frequencies allows us to estimate the effective magnetic anisotropy, the gyromagnetic ratio, and the transverse relaxation time. (C) 1998 Elsevier Science B.V. All rights reserved.

Theoretical study of p-d hybridization in Co perovskite

The real-space recursion method and unrestricted Hartree-Fock approximation have been applied to calculate the density of states of various Co perovskite, CeCoO3, SrCoO3 and Sr1-xCexCoO3. We have studied the magnetically ordered states of these Co perovskites in an enlarged double cell, and find its various magnetic structures due to the occupancy of 3d band and its interaction with neighboring Co ions. In this study, we have studied the p-d hybridization of the three Co perovskites, we find t(2g) electrons are localized and the flat e(g) band is responsible for the itinerant behavior, and although the rare earth elements itself contribute little to the DOS at the Fermi energy, the DOS at Fermi energy and the magnetic moment changed consequently because of different valence of Co ions in these compounds and p-d hybridization effect is very important. (C) 2009 Elsevier B.V. All rights reserved.

Probing the symmetrical potential in nuclear reaction iinduced by neutron-halo nuclei

In terms of the isospin-dependent quantum molecular dynamics model (IQMD), important isospin effect in the halo-neutron nucleus induced reaction mechanism is. investigated, and consequently, the symmetrical potential form is extracted in the intermediate energy heavy ion collision. Because the interactive potential and in-medium nucleon-nucleon (N-N) cross section in the IQMD model sensitively depend on the density distribution of the colliding system, this type of study is much more based on the extended density distribution with a looser inner nuclear structure of the halo-neutron nucleus. Such a density distribution includes averaged characteristics of the isospin effect of the reaction mechanism and the looser inner nuclear structure. In order to understand clearly the isospin effect of the halo-neutron nucleus induced reaction mechanism, the effects caused by the neutron-halo nucleus and by the stable nucleus with the same mass are compared under the same condition of the incident channel. It is found that in the concerned beam energy region, the ratio of the emitted neutrons and protons and the ratio of the isospin fractionations in the neutron-halo nucleus case are considerably larger than those in the stable nucleus case. Therefore, the information of the symmetry potential in the heavy ion collision can be extracted through such a procedure.

Isospin symmetry breaking at high spins in the mirror pair Se-67 and As-67

Recent experimental data have revealed large mirror energy differences (MED) between high-spin states in the mirror nuclei Se-67 and As-67, the heaviest pair where MED have been determined so far. The MED are generally attributed to the isospin symmetry breaking caused by the Coulomb force and by the isospin-nonconserving part of the nucleon-nucleon residual interaction. The different contributions of the various terms have been extensively studied in the fp shell. By employing large-scale shell-model calculations, we show that the inclusion of the g(9/2) orbit causes interference between the electromagnetic spin-orbit and the Coulomb monopole radial terms at high spin. The large MED are attributed to the aligned proton pair excitations from the p(3/2) and f(5/2) orbits to the g(9/2) orbit. The relation of the MED to deformation is discussed.

重子磁矩及粲重子谱研究

强子内部的有效自由度是强子物理研究的一个重要内容。本文利用含有五夸克成份的重子波函数计算了重子八重态的磁矩；利用含有偶夸克的弦模型研究单粲夸克重子谱。计算结果显示，在由轻夸克组成的重子八重态中，五夸克成分对粒子自旋磁矩有很大贡献；在含有重味夸克的重子中，将两个轻夸克近似看作偶夸克能得出合理的结果。磁矩和 衰变率的计算常常是检验重子模型是否合理的第一步。三夸克重子模型无法解释近些年来实验上发现的核子自旋丢失以及海夸克的非对称性等现象。三个价夸克与核子内的海夸克对可以形成瞬时稳定的五夸克态。邹冰松等在其模型中构造出这样一个态，它能同时给出奇异夸克对质子负的自旋贡献和正的磁矩贡献。而且该模型也能很好的解释夸克海中 被压低的实验结果。基于此模型，我们把奇异夸克的贡献推广到所有夸克贡献得出质子磁矩，然后由对称性构造其他八重态波函数并计算它们的磁矩。通过拟合实验，我们分析了重子内多夸克成分的几率，然后计算了 衰变系数以及轨道角动量对核子自旋的贡献等。含有重味夸克的重子是研究重子结构的一个非常理想的场所。近些年来，实验上发现了大量含粲夸克的重子，但是没有给出这些重子的宇称和角动量。通过分析单粲夸克重子谱，我们发现能级图中出现的劈裂可以分成宽度不同的两类。这可由引入两类偶夸克与粲夸克不同的的耦合给出解释。我们首先对含粲夸克重子按不同偶夸克进行了分类，进而给出部分粒子的宇称和角动量；然后利用A. Selem等推广的弦模型，计算了单粲夸克重子谱。 我们预测了实验上发现的一些高激发态的宇称和角动量同时给出了各种偶夸克的质量，并对其作了定性分析。我们还计算了含有粲夸克的五夸克态重子能谱。最后，对取得的结果作了讨论以及指出未来工作的方向

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

Two Mn(2)(II)Ln(4)(III) (Ln = Gd, Eu) hexanuclear compounds of p-tert-butylsulfinylcalix[4]arene

Two 3d-4f heterometallic compounds of p-tert-butylsulfinylcalix[4] arene were synthesized by the solvothermal method and characterized by some hinged double-dumbbell-like subunits in which two perpendicular dumbbell entities were constructed by an in-between isosceles triangle Mn(II)Ln(2)(III), and two tail-to-tail calixarene molecules, and hinged by the lanthanide-sulfinyl group bonding. The magnetic properties of the title compounds were examined.

The magnetic and structural properties of hydrothermal-synthesized single-crystal Sn1-xFexO2 nanograins

The crystal structure and magnetic properties of Sn1-xFexO2 nanograins synthesized by simple hydrothermal method using SnCl4 center dot 5H(2)O and FeCl3 center dot 6H(2)O as raw materials are studied. No secondary phase was found in the XRD spectrum. The linear change of lattice volume for different Fe content strongly supports that the Fe3+ substitutes Sn4+ in SnO2 lattice. A Raman and IR spectra study indicated that the Fe incorporates into the SnO2 lattice. Both ferromagnetic and paramagnetic signals are detected in the Mossbauer spectra. The Sn1-xFexO2 (x <= 0.10) samples show room-temperature ferromagnetism (RTFM) and the saturation magnetization increased with increasing Fe percent. Fe ions present three kinds of magnetic behaviors including paramagnetic, ferromagnetic, and antiferromagnetic in the samples observed by investigation of the M-H and M-T curves. The weak RTFM was due to only a fraction of Fe ions contributing to magnetic-order coupling mediated by oxygen vacancy.

A first-principles study of the different magnetoresistance mechanisms in CaCu3Mn4O12 and LaCu3Mn4O12

The electronic structure of CaCu3Mn4O12 and LaCu3Mn4O12 was investigated using a full-potential linearized augmented plane wave method within the Generalized Gradient Approximation (GGA). The ferrimagnetic and ferromagnetic states in these two compounds were investigated and the calculated spin magnetic moments were found to be close to the available experimental values. Calculations of spin polarization for these two oxides show that the ferrimagnetic configurations are the energetically favored ground state, which is consistent with experimental observation. The calculations predict that CaCu3Mn4O12 is a semiconductor and that LaCu3Mn4O12 is a half-metallic material. Furthermore, the relevance of these different electronic structures to the magnetoresistance is discussed.