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Ab initio study of the electronic structure and the magnetic properties of polymers Co N(CN)(2) (2)(L) L = pyrazine dioxide (pzdo) and 2-methyl pyrazine dioxide (mpdo) with dual mu- and mu 3- N(CN)(2) (-) bridges

Journal of Magnetism and Magnetic Materials

The first principle within the full potential linearized augmented-plane-wave (FP-LAPW) method was applied to study the compound of Co[N(CN)(2)](2)(L) [L = pyrazine dioxide (pzdo) and 2-methyl pyrazine dioxide (mpdo)] with dual mu- and mu 3-[N(CN)(2)](-) bridges. The density of states, the electronic band structure and the spin magnetic moment are calculated. The calculations reveal that these two compounds have a ferromagnetic (FM) interaction arising from the 1,5-mu- and mu 3-[N(CN)(2)](-) bridges. The spin magnetic moment mainly comes from the Co ion with little contribution from N, O and C anions. (C) 2007 Elsevier B.V. All rights reserved.

关键词: ab initio;FP-LAPW;electronic structure;ferromagnetic property;networks;molecule;ni;co

Electronic structure and ferromagnetic properties of organic-inorganic hybrid compound Cu(mu-cbdca)(H(2)O) (n)

Acta Physico-Chimica Sinica

The electronic structure and magnetic properties of the moleculer-based magnet [Cu(mu-cbdca)(H(2)O)](n) (cbdca=cyclobutanedicarboxylate) compound with copper ions as the metallic magnetic center were studied using the FP_LAPW(first-principle full-potential linearized augmented plane wave) method of first-principles, based on density functional theory (DFT) with generalized gradient approximation (GGA) method and local spin density approximation (LSDA) method. The total energies of the ferromagnetic, antiferromagnetic. and non-magnetic phases of organic-inorganic metal phosphonoacetate [Cu(mu-cbdca)(H(2)O)](n) were calculated. The calculations revealed that the compound [Cu(mu-cbdca)(H(2)O)](n) had a stable metal-ferromagnetic ground state, which was in agreement with the experimental result. There were large and positive spin populations on copper (II) ions, small and positive populations on the oxygen and carbon atoms of the bidentate ligand, which connected to the copper ions.

关键词: density functional theory;electronic structure;FP LAPW;molecular magnets;azido;copper(ii);complexes;carboxylate;nickel(ii);bridges;system;ligand

R_2Fe_(17)N_x中子衍射研究(R=Y,Dy,Nd)

杨继廉 , 张百生 , 丁永凡 , 杨应昌 , 张晓东 , 潘树明

金属学报

用中子衍射法测定了R_2Fe_(17)N_x(R=Y,Dy,Nd)中N的占位及磁结构,初步讨论了N的占位对磁性能的影响

关键词: 中子衍射 , Curie temperature , permanent magnet

First-principles studies on the conductive and ferromagnetic properties of Mn(ins)( mu(1,1)-N-3(CH3OH) (2)

Physica B-Condensed Matter

First-principles calculations have been performed to study the electronic band structure and ferromagnetic properties of [Mn(ins) (mu(1), (1)-N3)(CH3OH)](2). The calculations were based on the density functional theory (DFT) and the full potential linearized augmented plane wave (FPLAPW) method. The total and partial density of states (DOS), the spin magnetic moments and the electronic band structure were calculated. The results reveal that the compound shows semiconductive properties. The spin magnetic moment per molecule is about 8.08 mu(B), which mainly comes from Mn3+, and is in good agreement with the experimental results. (c) 2006 Elsevier B.V. All rights reserved.

关键词: first principles;azido group;ferromagnetic;electronic structure;copper (ii)-azido compound;end-on azido;magnetic-properties;magnetostructural correlations;structural-characterization;nickel(ii);complexes;electronic-structure;crystal-structures;bridging ligand;systems

Room-temperature 1.54 mu m electroluminescence from Er-doped silicon-rich silicon oxide films deposited on n(+)-Si substrates by magnetron sputtering

Journal of Applied Physics

Room-temperature 1.54 mum electroluminescence (EL) was compared for Au/SiO2:Er/n(+)-Si and Au/SiOx:Si:Er/n(+)-Si diodes under reverse bias. The 18 nm thick SiO2:Er and SiOx:Si:Er films were deposited by the magnetron sputtering technique. The maximum of the EL intensity was reached after annealing at 900 degreesC (SiO2:Er) and 800 degreesC (SiOx:Si:Er). The threshold potential of the EL was about 4 and 6 V for the Au/SiOx:Si:Er/n(+)-Si and Au/SiO2:Er/n(+)-Si diodes, respectively. The power efficiency was larger for the Au/SiOx:Si:Er/n(+)-Si diode than that for the Au/SiO2:Er/n(+)-Si diode by six times. Our experimental results demonstrate that the existence of Si nanoclusters reduces the threshold potentials of the EL and strongly enhances the power efficiency for Er3+ EL. (C) 2001 American Institute of Physics.

关键词: molecular-beam epitaxy;erbium;si;photoluminescence;diodes

不同R4基团的VES-N结构与性能关系

陈馥 , 李圣涛 , 刘彜

应用化学 doi:10.3969/j.issn.1000-0518.2008.10.024

合成了4种粘弹性表面活性剂(N-烷基-N,N-双(2-羟乙基)十八烷基溴化铵). 采用扫描电子显微镜观察了表面结构. 研究了C18H37N+(CH2CH2OH)2R4Br-中不同R4基团对表面活性剂cmc的影响. 结果表明,随着R4基团中C原子数的增加,表面活性剂的表面活性有所提高,可达1.87 mmol/L,其抗温性和粘弹性随着R4基团中C原子数的增加而增大,其稠度系数增加1.7倍.

关键词: 粘弹性表面活性剂 , 流变性 , 表面张力 , 微观结构

Effect of stress on mu phase formation in single crystal superalloys

Materials Science and Engineering a-Structural Materials Properties Microstructure and Processing

Precipitation behavior of the mu phase under applied stress was systematically investigated in two single crystal superalloys CMSX-4 and R0. The investigation has shown that both the sign and magnitude of the applied stress can affect the precipitation behavior of the mu phase with a certain degree of regularity. At first, the precipitation of the mu phase varied significantly when a small amount of stress was applied, regardless of whether the specimen is under tension or under compression. Under most conditions however, precipitation of the mu phase was restrained by this low application of stress. After increasing the applied stress, precipitation of the mu phase increased relative to the amount of tension or decreased under compression. (C) 2010 Elsevier B.V. All rights reserved.

关键词: Single crystal superalloy;Topologically close-packed (TCP) phase;Thermal exposure;Rhenium (Re);kinetics;cmsx-4

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