Ab initio study of MF2 (M=Mn, Fe, Co, Ni) rutile-type compounds using the periodic unrestricted Hartree-Fock approach

The ab initio periodic unrestricted Hartree-Fock method has been applied in the investigation of the ground-state structural, electronic, and magnetic properties of the rutile-type compounds MF2 (M=Mn, Fe, Co, and Ni). All electron Gaussian basis sets have been used. The systems turn out to be large band-gap antiferromagnetic insulators; the optimized geometrical parameters are in good agreement with experiment. The calculated most stable electronic state shows an antiferromagnetic order in agreement with that resulting from neutron scattering experiments. The magnetic coupling constants between nearest-neighbor magnetic ions along the [001], [111], and [100] (or [010]) directions have been calculated using several supercells. The resulting ab initio magnetic coupling constants are reasonably satisfactory when compared with available experimental data. The importance of the Jahn-Teller effect in FeF2 and CoF2 is also discussed.

Enhanced UV emission from ZnO nanoflowers synthesized by the hydrothermal process

ZnO nanoflowers were synthesized by the hydrothermal process at an optimized growth temperature of 200 ◦C and a growth/reaction time of 3 h. As-prepared ZnO nanoflowers were characterized by x-ray diffraction, scanning electron microscopy, UV–visible and Raman spectroscopy. X-ray diffraction and Raman studies reveal that the as-synthesized flower-like ZnO nanostructures are highly crystalline with a hexagonal wurtzite phase preferentially oriented along the (1 0 1 1) plane. The average length (234–347 nm) and diameter (77–106 nm) of the nanorods constituting the flower-like structure are estimated using scanning electron microscopy studies. The band gap of ZnO nanoflowers is estimated as 3.23 eV, the lowering of band gap is attributed to the flower-like surface morphology and microstructure of ZnO. Room temperature photoluminescence spectrum shows a strong UV emission peak at 392 nm, with a suppressed visible emission related to the defect states, indicating the defect free formation of ZnO nanoflowers that can be potentially used for UV light-emitting devices. The suppressed Raman bands at 541 and 583 cm−1 related to defect states in ZnO confirms that the ZnO nanoflowers here obtained have a reduced presence of defects

Role of chlorine on the opto-electronic properties of β-In2S3 thin films

Effect of chlorine doping on the opto-electronic properties of β-In2S3 thin film, deposited by spray pyrolysis technique is studied for the first time. Chlorine was incorporated in the spray solution, using HCl. Pristine sample prepared using In(NO3)3 and thiourea as the precursors showed very low photosensitivity. But upon adding optimum quantity of chlorine, the photosensitivity increased by 3 orders. X-ray analysis revealed that crystallinity was also increasing up to this optimum level of Cl concentration. It was also observed that samples with high photosensitivity were having higher band gap. The present study proved that doping with chlorine was beneficial as this could result in forming crystalline and photosensitive films of indium sulfide.

High Indium Concentration InGaN/GaN Grown on Sapphire Substrate by MOCVD

The InGaN system provides the opportunity to fabricate light emitting devices over the whole visible and ultraviolet spectrum due to band-gap energies E[subscript g] varying between 3.42 eV for GaN and 1.89 eV for InN. However, high In content in InGaN layers will result in a significant degradation of the crystalline quality of the epitaxial layers. In addition, unlike other III-V compound semiconductors, the ratio of gallium to indium incorporated in InGaN is in general not a simple function of the metal atomic flux ratio, f[subscript Ga]/f[subscript In]. Instead, In incorporation is complicated by the tendency of gallium to incorporate preferentially and excess In to form metallic droplets on the growth surface. This phenomenon can definitely affect the In distribution in the InGaN system. Scanning electron microscopy, room temperature photoluminescence, and X-ray diffraction techniques have been used to characterize InGaN layer grown on InN and InGaN buffers. The growth was done on c-plane sapphire by MOCVD. Results showed that green emission was obtained which indicates a relatively high In incorporation.

Non-stoichiometric oxide and metal interfaces and reactions

We have employed a combination of experimental surface science techniques and density functional calculations to study the reduction of TiO2(110) surfaces through the doping with submonolayer transition metals. We concentrate on the role of Ti adatoms in self doping of rutile and contrast the behaviour to that of Cr. DFT+U calculations enable identification of probable adsorption structures and their spectroscopic characteristics. Adsorption of both metals leads to a broken symmetry and an asymmetric charge transfer localised around the defect site of a mixed localised/delocalised character. Charge transfer creates defect states with Ti 3d character in the band gap at similar to 1-eV binding energy. Cr adsorption, however, leads to a very large shift in the valence-band edge to higher binding energy and the creation of Cr 3d states at 2.8-eV binding energy. Low-temperature oxidation lifts the Ti-derived band-gap states and modifies the intensity of the Cr features, indicative of a change of oxidation state from Cr3+ to Cr4+. Higher temperature processing leads to a loss of Cr from the surface region, indicative of its substitution into the bulk.

Synthesis, characterisation and thermoelectric properties of the oxytelluride Bi2O2Te

Bi2O2Te was synthesised from a stoichiometric mixture of Bi, Bi2O3 and Te by a solid state reaction. Analysis of powder X-ray diffraction data indicates that this material crystallises in the anti-ThCr2Si2 structure type (space group I4/mmm), with lattice parameters a = 3.98025(4) and c = 12.70391(16) Å. The electrical and thermal transport properties of Bi2O2Te were investigated as a function of temperature over the temperature range 300 ≤ T/K ≤ 665. These measurements indicate that Bi2O2Te is an n-type semiconductor, with a band gap of 0.23 eV. The thermal conductivity of Bi2O2Te is remarkably low for a crystalline material, with a value of only 0.91 W m-1 K-1 at room temperature.

Hydrothermal synthesis of [C6H16N2][In2Se3(Se2)]: a new one-dimensional indium selenide

A new organically templated indium selenide, [C6H16N2][In2Se3(Se2)], has been prepared hydrothermally from the reaction of indium, selenium and trans-1,4-diaminocyclohexane in water at 170 °C. This material was characterised by single-crystal and powder X-ray diffraction, thermogravimetric analysis, UV–vis diffuse reflectance spectroscopy, FT-IR and elemental analysis. The compound crystallises in the monoclinic space group C2/c (a=12.0221(16) Å, b=11.2498(15) Å, c=12.8470(17) Å, β=110.514(6)°). The crystal structure of [C6H16N2][In2Se3(Se2)] contains anionic chains of stoichiometry [In2Se3(Se2)]2−, which are aligned parallel to the [1 0 1] direction, and separated by diprotonated trans-1,4-diaminocyclohexane cations. The [In2Se3(Se2)]2− chains, which consist of alternating four-membered [In2Se2] and five-membered [In2Se3] rings, contain perselenide (Se2)2− units. UV–vis diffuse reflectance spectroscopy indicates that [C6H16N2][In2Se3(Se2)] has a band gap of 2.23(1) eV

Na5(Ga4S)(GaS4)3·6H2O: a three-dimensional thiogallate containing a novel octahedral building block

The new thiogallate Na5(Ga4S)(GaS4)3·6H2O has been prepared solvothermally, using 3,5-dimethyl pyridine as a solvent, and characterised by powder and single crystal X-ray diffraction. This material, which exhibits a three-dimensional crystal structure, crystallises in the cubic space group View the MathML sourceF4¯3c (a = 17.557(4) Å). The crystal structure contains octahedral building blocks [Ga4S (GaS4)6]20−, linked into a three-dimensional network with a perovskite-type topology, and sodium hydrate clusters, [Na5(H2O)6]5+, filling the cavities in the [Ga4S(GaS4)6/2]5− framework. UV–Vis diffuse reflectance measurements indicate that this material is a wide band gap semiconductor, with a band gap of ca. 4.4 eV.

The importance of anisotropic Coulomb interaction in LaMnO3

In low-temperature anti-ferromagnetic LaMnO3, strong and localized electronic interactions among Mn 3d electrons prevent a satisfactory description from standard local density and generalized gradient approximations in density functional theory calculations. Here we show that the strong on-site electronic interactions are described well only by using direct and exchange corrections to the intra-orbital Coulomb potential. Only DFT+U calculations with explicit exchange corrections produce a balanced picture of electronic, magnetic and structural observables in agreement with experiment. To understand the reason, a rewriting of the functional form of the +U corrections is presented that leads to a more physical and transparent understanding of the effect of these correction terms. The approach highlights the importance of Hund’s coupling (intra-orbital exchange) in providing anisotropy across the occupation and energy eigenvalues of the Mn d states. This intra-orbital exchange is the key to fully activating the Jahn-Teller distortion, reproducing the experimental band gap and stabilizing the correct magnetic ground state in LaMnO3. The best parameter values for LaMnO3 within the DFT(PBEsol)+U framework are determined to be U = 8 eV and J = 1.9 eV.

SiO(2) in density functional theory and beyond

We present the first-principle electronic structure calculation on an amorphous material including many-body corrections within the GW approximation. We show that the inclusion of the local field effects in the exchange-correlation potential is crucial to quantitatively describe amorphous systems and defect states. We show that the mobility gap of amorphous silica coincides with the band gap of quartz, contrary to the traditional picture and the densityfunctional theory results. (C) 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim

Metamaterial inspired improved antennas and circuits

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Dispositivos planares integrados utilizando método dinâmico com metamateriais e PBG

This work presents a theoretical, numerical and computation analysis of parameters of a rectangular microstrip antenna with metamaterial substrate, fin line as a coupler and also integrated devices like integrated filter antenna. It is applied theory to full-wave of Transverse Transmission Line - TTL method, to characterize the magnitude of the substrate and obtain the general equations of the electromagnetic fields. About the metamaterial, they are characterized by permittivity and permeability tensor, reaching to the general equations for the electromagnetic fields of the antenna. It is presented a study about main representation of PBG(Photonic Band Gap) material and its applied for a specific configuration. A few parameters are simulated some structures in order to reduce the physical dimensions and increase the bandwidth. The results are presented through graphs. The theoretical and computational analysis of this work have shown accurate and relatively concise. Conclusions are drawn and suggestions for future work

Desenvolvimento de um ressoador retangular de fenda com múltiplas camadas de substrato e com utilização de material PBG para sistema de comunicação sem fio

In the globalized world modern telecommunications have assumed key role within the company, causing a large increase in demand for the wireless technology of communication, which has been happening in recent years have greatly increased the number of applications using this technology. Due to this demand, new materials are developed to enable new control mechanisms and propagation of electromagnetic waves. The research to develop new technologies for wireless communication presents a multidisciplinary study that covers from the new geometries for passive antennas, active up to the development of materials for devices that improve the performance at the frequency range of operation. Recently, planar antennas have attracted interest due to their characteristics and advantages when compared with other types of antennas. In the area of mobile communications the need for antennas of this type has become increasingly used, due to intensive development, which needs to operate in multifrequency antennas and broadband. The microstrip antennas have narrow bandwidth due to the dielectric losses generated by irradiation. Another limitation is the degradation of the radiation pattern due to the generation of surface waves in the substrate. Some techniques have been developed to minimize this limitation of bandwidth, such as the study of type materials PBG - Photonic Band Gap, to form the dielectric material. This work has as main objective the development project of a slot resonator with multiple layers and use the type PBG substrate, which carried out the optimization from the numerical analysis and then designed the device initially proposed for the band electromagnetic spectrum between 3-9 GHz, which basically includes the band S to X. Was used as the dielectric material RT/Duroid 5870 and RT/Duroid 6010.LM where both are laminated ceramic-filled PTFE dielectric constants 2.33 and 10.2, respectively. Through an experimental investigation was conducted an analysis of the simulated versus measured by observing the behavior of the radiation characteristics from the height variation of the dielectric multilayer substrates. We also used the LTT method resonators structures rectangular slot with multiple layers of material photonic PBG in order to obtain the resonance frequency and the entire theory involving the electromagnetic parameters of the structure under consideration. xviii The analysis developed in this work was performed using the method LTT - Transverse Transmission Line, in the field of Fourier transform that uses a component propagating in the y direction (transverse to the real direction of propagation z), thus treating the general equations of the fields electric and magnetic and function. The PBG theory is applied to obtain the relative permittivity of the polarizations for the sep photonic composite substrates material. The results are obtained with the commercial software Ansoft HFSS, used for accurate analysis of the electromagnetic behavior of the planar device under study through the Finite Element Method (FEM). Numerical computational results are presented in graphical form in two and three dimensions, playing in the parameters of return loss, frequency of radiation and radiation diagram, radiation efficiency and surface current for the device under study, and have as substrates, photonic materials and had been simulated in an appropriate computational tool. With respect to the planar device design study are presented in the simulated and measured results that show good agreement with measurements made. These results are mainly in the identification of resonance modes and determining the characteristics of the designed device, such as resonant frequency, return loss and radiation pattern

Arranjo de antenas de microfita com substrato anisotrópico com patch supercondutor e aplicações em nanotecnologia

The main objective in this work is the analysis of resonance frequency microstrip structures with glass fiber and electromagnetic band gap (EBG/PBG) substrate and analysis of microstrip antennas with rectangular patch of superconductor of high critical temperature (HTS). In this work was used the superconductors YBCO (critical temperature of 90K), SnBaCaCuOy (critical temperature of 160K), and Sn5InCa2Ba4Cu10Oy (critical temperature of 212K) with results in Gigahertz and Terahertz. Was used microstrip antennas arrays planar and linear phase and linear phase planar with patch with superconductor. It presents a study of the major theories that explain superconductivity. In phase arrays were obtained the factors arrays for such configurations, and the criteria of phase and spacing between the elements compound in the array, which were examined in order to get a main lobe with high directivity and high gain. In the analysis we used the method of Transverse Transmission Line (TTL) used in domain of the Fourier Transform (FTD). The LTT is a full wave method, which obtains the electromagnetic field in terms of the components transverse of the structure. The addition of superconductive patch is made using the boundary condition resistive complex. Results are obtained resonance frequency as a function of the parameters of the antenna, radiation patterns of the E and H Planes, for the phase antenna arrays in linear and planar configurations, for different values of the phase and the spacing between elements

Materiais supercondutores HTS para arranjos de antenas e aplicação de PBG para micro-ondas

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