First-principles study of the electronic structures and magnetic properties of 3d transition metal-doped anatase TiO2

We study the electronic structures and magnetic properties of the anatase TiO2 doped with 3d transition metals (V, Cr, Mn, Fe, Co, Ni), using first-principles total energy calculations based on density functional theory (DFT). Using a molecular-orbital bonding model, the electronic structures of the doped anatase TiO2 are well understood. A band coupling model based on d-d level repulsions between the dopant ions is proposed to understand the chemical trend of the magnetic ordering. Ferromagnetism is found to be stabilized in the V-, Cr-, and Co-doped samples if there are no other carrier native defects or dopants. The ferromagnetism in the Cr- and Co-doped samples may be weakened by the donor defects. In the Mn-, and Fe-doped samples, the ferromagnetism can be enhanced by the acceptor and donor defects, respectively.

Magnetic property and interlayer segregation in spin valve metal multilayers

The experimental results show that the exchange coupling field of NiFe/FeMn for Ta/ NiFe/FeMn/Ta multilayers is higher than that for the spin valve multilayers Ta/NiFe/Cu/NiFe/FeMn/ Ta. In order to find out the reason, the composition and chemical states at the surfaces of Ta(12nm)/ NiFe(7nm), Ta(12nm)/NiFe(7nm)/Cu(4nm) and Ta(12nm)/NiFe(7nm)/Cu(3nm)/NiFe(5nm) were studied using the X-ray photoelectron spectroscopy (XPS). The results show that no elements from lower layers float out or segregate to the surface for the first and second samples. However, Cu atoms segregate to the surface of Ta(12nm)/NiFe(7nm)/Cu(3nm)/NiFe(5nm) multilayers, i.e. Cu atoms segregate to the NiFe/FeMn interface for Ta/NiFe/Cu/NiFe/FeMn/Ta multilayers. We believe that the presence of Cu atoms at the interface of NiFe/FeMn is one of the important factors causing the exchange coupling field of Ta/NiFe/FeMn/Ta multilayers to be higher than that of Ta/NiFe/Cu/NiFe/ FeMn/Ta multilayers.

The electrical and magnetic properties of lanthanide alkaline-earth transition-metal oxides

Five Ln(2)SrMCuO(6.5) oxides (M = Co, Ln = Y and Ho; M = Fe, Ln = Y, Ho, and Dy) were synthesized, and their crystal structures, IR spectra, and physical properties were studied. They have almost the same structure and crystallize in orthorhombic systems. Below room temperature, Y2SrFeCuO6.5, a known layered oxide, shows antiferromagnetic behavior, but the four new oxides are paramagnetic. Y2SrFeCuO6.5 fits the Curie-Weiss law in the temperature range 300-100 K, but Y2SrCoCuO6.5 shows complex magnetic behavior because of the disproportion of some Co+3 to Co+2 and Co+4 The five oxides are all p-type semiconductors in the measured temperature range and have large electrical resistivities at room temperature.

A metal-mirror-based reflecting polarizing beam splitter

We theoretically investigated the design of a metal-mirror-based reflecting polarizing beam splitter (RPBS). The metal mirror is a silver slab, which is embedded in the substrate of a rectangular silica transmission grating. By using a modal analysis and rigorous coupled-wave analysis, an RPBS grating is designed for operation at 1550 nm. When it is illuminated in Littrow mounting, the transverse electric (TE) and transverse magnetic (TM) waves will be mainly reflected in the minus-first and zeroth orders, respectively. Moreover, a wideband RPBS grating is obtained by adopting the simulated annealing algorithm. The RPBS gratings exhibit high diffraction efficiencies (similar to 95%) and high extinction ratios over a certain angle and wavelength range, especially for the minus-first-order reflection. This kind of RPBS should be useful in practical optical applications.

First-principles prediction of the magnetism of 3d transition-metal-doped Rocksalt MgO

Using first-principles band structure methods, we have systematically studied the electronic structures, magnetic stabilities, and half-metal properties of 3d transition-metal (TM) doped Rocksalt MgO compounds TMMg3O4 (TM = V, Cr, Mn, Fe, Co, and Ni). The calculations reveal that only CrMg3O4 has a ferromagnetic stability among the six compounds, which is explained by double-exchange mechanism. The magnetic stability is affected by the doping concentration of TM if the top valance band is composed of partially occupied t(2g) states. In addition, CrMg3O4 is a half-metallic ferromagnet. The origins of half-metallic and ferromagnetic properties are explored. The Curie temperature (T-c) of CrMg3O4 is 182 K. And it is hard for CrMg3O4 to deform due to the large bulk modulus and shear modulus, so it is a promising spintronic material. Our calculations provide the first available information on the magnetic properties of 3d TM-doped MgO.

Origins of magnetism in transition metal doped Cul

Cupric iodide is a p-type semiconductor and has a large band gap. Doping of Mn, Co, and Ni are found to make gamma-CuI ferromagnetic ground state, while Cr-doped and Fe-doped CuI systems are stabilized in antiferromagnetic configurations. The origins of the magnetic ordering are demonstrated successfully by the phenomenological band coupling model based on d-d level repulsions between the dopant ions. Furthermore, using a molecular-orbital bonding model, the electronic structures of the doped CuI are well understood. According to Heisenberg model, high-T-C may be expected for CuI:Mn and CuI:Ni if there are no native defects or other impurities.

The formation and electronic structures of 3d transition-metal atoms doped in silicon nanowires

Using first-principles methods, we systematically study the mechanism of defect formation and electronic structures for 3d transition-metal impurities (V, Cr, Mn, Fe, and Co) doped in silicon nanowires. We find that the formation energies of 3d transition-metal impurities with electrons or holes at the defect levels always increase as the diameters of silicon nanowires decrease, which suggests that self-purification, i.e., the difficulty of doping in silicon nanowires, should be an intrinsic effect. The calculated results show that the defect formation energies of Mn and Fe impurities are lower than those of V, Cr, and Co impurities in silicon nanowires. It indicates that Mn and Fe can easily occupy substitutional site in the interior of silicon nanowires. Moreover, they have larger localized moments, which means that they are good candidates for Si-based dilute magnetic semiconductor nanowires. The doping of Mn and Fe atom in silicon nanowires introduces a pair of energy levels with t(2) symmetry. One of which is dominated by 3d electrons of Mn or Fe, and the other by neighboring dangling bonds of Si vacancies. In addition, a set of nonbonding states localized on the transition-metal atom with e symmetry is also introduced. (C) 2008 American Institute of Physics. [DOI: 10.1063/1.3000445]

First-principles study of transition metal impurities in Si

By using ab initio electronic structure calculations within density functional theory, we study the structural, electronic, and magnetic properties of Si doped with a transition metal impurity. We consider the transition metals of the 3d series V, Cr, Mn, Fe, Co, and Ni. To get insight into the level filling mechanism and the magnetization saturation, we first investigate the transition metal-Si alloys in the zinc-blende structure. Next, we investigate the doping of bulk Si with a transition metal atom, in which it occupies the substitutional site, the interstitial site with tetrahedral symmetry, and the interstitial site with hexagonal symmetry. It is found that all of these transition metal impurities prefer an interstitial position in Si. Furthermore, we show that it is possible to interpret the electronic and magnetic properties by using a simple level filling picture and a comparison is made to Ge doped with the same transition metal atoms. In order to get insight into the effect of a strained environment, we calculate the formation energy as a function of an applied homogeneous pressure and we show that an applied pressure can stabilize the substitutional position of transition metal impurities in Si. Finally, the energies of the ferromagnetic states are compared to those of the antiferromagnetic states. It is shown that the interstitial site of the Mn dopant helps us to stabilize the nearest neighbor substitutional site to realize the ferromagnetic state. For doping of Si with Cr, a ferrimagnetic behavior is predicted.

Tunneling magnetoresistance in CoFeB/GaAs/(Ga,Mn)As hybrid magnetic tunnel junctions

We reported the all electronic demonstration of spin injection and detection in the trilayers with hybrid structure of CoFeB/GaAs/(Ga,Mn)As (metal/insulator semiconductor) by probing the magnetoresistance at low temperature from 1.8 to 30 K. Tunneling magnetoresistance (TMR) ratios of 3.8%, 4.7%, 2.9%, and 1.4% at 1.8, 10, 20, and 30 K, respectively, were observed. Bias dependence of both the junction resistance and TMR ratio was studied systematically. V-half at which TMR drops to half of its maximum is 6.3 mV, being much smaller compared to that observed in (Ga,Mn)As/ZnSe/Fe and (Ga,Mn)As/AlAs/MnAs hybrid structures, indicating lower Fermi energy of (Ga,Mn)As.

Electrically Pumped Room-Temperature Pulsed InGaAsP-Si Hybrid Lasers Based on Metal Bonding

A pulsed InGaAsP-Si hybrid laser is fabricated using metal bonding. A novel structure in which the optical coupling and metal bonding areas are transversely separated is employed to integrate the silicon waveguide with an InGaAsP multi-quantum well distributed feedback structure. When electrically pumped at room temperature, the laser operates with a threshold current density of 2.9 kA/cm(2) and a slope efficiency of 0.02 W/A. The 1542 nm laser output exits mainly from the Si waveguide.

Magnetophotoluminescence of Zn0.88Mn0.12Se grown by metal-organic chemical vapor deposition on GaAs substrates

Magnetophotoluminescence properties of Zn0.88Mn0.12Se thin films grown by metal-organic chemical vapor deposition on GaAs substrates are investigated in fields up to 10 T. The linewidth of the excitonic luminescence peaks decreases with the increasing magnetic field (< 1 T), but the peak energy is almost unchanged. There is a crossover of the photoluminescence intensities between interband and bound excitonic transitions as the magnetic field is increased to about 1 T. These behaviors are interpreted by the strong tuning of the local alloy disorder potential by the applied magnetic field. In addition, the magnetic field-induced suppression of the energy transfers from excitons to Mn2+ ions is also observed.

Hydrothermal synthesis and characterization of microporous crystals of trivalent metal-containing zirconium phosphates

Two organically templated trivalent metal-containing crystalline zirconium phosphate materials FeZrPO-8 and AlZrPO-8 have been prepared hydrothermally by using fluoride as a mineralizer, and 1,6-diaminohexane (DAH) as templates. The powder XRD patterns indicate that the as-synthesized products are new materials. Substitutions of Al3+ or Fe3+ into Zr4+ sites were confirmed by a combination of powder X-ray diffraction (XRD) and nuclear magnetic resonance (NMR) studies. The thermal behavior of the title compounds have been investigated using TG-DTA and X-ray thermodiffractometry, which indicated that the inorganic framework of the compounds are thermally stable up to similar to400 degreesC. (C) 2004 Elsevier B.V. All rights reserved.

Construction of coordination networks with high connectivity: a new 8-connected self-penetrating network based on tetranuclear metal clusters

Two highly connected cobalt(II) and zinc(II) coordination polymers with tetranuclear metal clusters as the nodes of network have been prepared, being the first example of an 8-connected self-penetrating net based on a cross-linked alpha-Po subnet.

Hydrothermal Synthesis, Structures, and Luminescent Properties of Seven d(10) Metal-Organic Frameworks Based on 9,9-Dipropylfluorene-2,7-Dicarboxylic Acid (H(2)DFDA)

A series of Zn(II) and Cd(II) metal-organic frameworks, namely, [Zn(DFDA)] (1), [Cd(DFDA)(C2H5OH)] (2), [Zn-2(DFDA)(2)(L-1)(2)](2) center dot 3H(2)O (3), [Cd-2(DFDA)(2)(L-1)(2)] (4), [Zn(DFDA)(L-2)] (5), [Cd(DFDA)(L-2)(DMF)] (6), and [Zn(DFDA)(L-3)] (7) (where DFDA = 9,9-dipropylfluorene-2,7-dicarboxylate anion, L-1 = 1,4-bis(imidazol-1-ylmethyl)benzene, L-2 = 1,1'-(1,4-butanediyl) bis(imidazole), L-3 = 2,2'-bipyridine) have been synthesized under hydrothermal conditions and structurally characterized. Compound 1 exhibits a three-dimensional (3D framework containing one-dimensional (1D) Zn(II)-O clusters, with (4(8).6(7)) topology. Compound 2 contains hydrophobic channels built from infinite 1D Cd(II)-O clusters, with (4(8).5(4).6(3)) topology.