Electronic conductivity in La1−xBaxF3−x crystals

The electronic conductivities of solid solutions La_1?xBa_xF_3?x (0 ? x ? 0.0952) were investigated up to 533 K using the Hebb-Wagner dc polarization technique. The electrochemical cell (-)La|La_1?xBa_xF_3?x|Pt(+) has been utilized with Pt as the ion-blocking electrode. Under steady-state conditions the La_1?xBa_xF_3?x solid solutions exhibit electronic conductivity. The electronic conductivity vanishes in pure LaF₃. Together with ac conductivity measurements it appears that the ionic transference number for La_1?xBa_xF_3?x (0 ? x ? 0.0952) is essentially unity over the temperature range studied.     

Model of instabilities in PdHx and PdDx

The instability and inhomogeneity of the PdH_x and PdD_x systems is discussed. A simple model based on the existence of more than one local electronic and or ionic configuration is proposed, and the results of this model are shown to be consistent with several important lattice properties of these systems including a difference between the Pd-H and Pd-D force constants.     

Sn1−xBixO2 and Sn1−xTaxO2 (0≤x≤0.75): A first-principles study

The structural, elastic, electronic and optical (x=0) properties of doped Sn_1−xBi_xO₂ and Sn_1−xTa_xO₂ (0≤x≤0.75) are studied using the first-principles pseudopotential plane-wave method within the local density approximation. The independent elastic constants C_ij and other elastic parameters of these compounds have been calculated for the first time. The mechanical stability of the compounds with different doping concentrations has also been studied. The electronic band structure and density of states are calculated and the effect of doping on these properties is also analyzed. It is seen that the band gap of the undoped compound narrowed with dopant concentration, which disappeared for x=0.26 for Bi doping and 0.36 for Ta doping. The materials thus become conductive oxides through the change in the electronic properties of the compound for x≤0.75, which may be useful for potential application. The calculated optical properties, e.g. dielectric function, refractive index, absorption spectrum, loss-function, reflectivity and conductivity of the undoped SnO₂ in two polarization directions are compared with both previous calculations and measurements.     

First-principles study of single-walled armchair Cx(BN)y nanotubes

The structural and electronic properties of the armchair C_x(BN)_y nanotubes are studied using the density functional theory with a generalized gradient approximation. The results show that the properties of the C_x(BN)_y nanotubes are intermediate between those of carbon nanotubes and BN nanotubes, and also adjustable by their radius, ratio of carbon component, and configurations.     

Structural and optical properties of amorphous GexSn1-x alloys

The structural and optical properties of amorphous Ge_xSn_1-x alloys have been studied in the range x ? 0.5. The atomic arrangement is found to be tetrahedral with a random nearest neighbor environment. Both the average and the minimum optical gaps decrease with increasing Sn content, with the latter extrapolating to 0 at x ≈ 0.0. It is suggested that the variation of the optical and electronic properties with Sn concentration will provide a sensitive test of current theories of amorphous solids.     

Electronic structure and elastic constants of TiCxN1−x, ZrxNb1−xC and HfCxN1−x alloys: A first-principles study

The structural, electronic and elastic properties of TiC_xN_1−x, Zr_xNb_1−xC and HfC_xN_1−x alloys have been investigated by using the plane-wave pseudopotential method within the density-functional theory. The calculations indicate that the variations of the equilibrium lattice constants and bulk modulus with the composition are found to be linear. The calculated elastic constants C₄₄ and shear constants as a function of alloy concentration reveal the anisotropic hardness of these compounds. The partial and total density of states (DOS) for the binary and ternary compounds had been obtained, and the metallic behavior of these alloys had been confirmed by the analysis of DOS.     

Thermal conductivity of UC1 − xNx from 100 to 1000 °K

The thermal diffusivities of UC_{1 ? x}N_x of several compositions were measured from 100 to 1000 °K by a laser flash method. The thermal conductivity was separated into electronic and phonon components by assuming the constant Lorenz number. The phonon conductivity showed an anomalous behaviour against composition at low temperatures. The total thermal conductivity of UC_{1 ? x}N_x showed a minimum above 300 °K at an intermediate composition which moved to higher carbon content with increasing temperature. This behaviour was explained by the temperature dependence of the lattice and electronic components.     

Density functional theory analysis of reactivity of PtxPdy alloy clusters

We investigate the reactivity of various Pt_xPd_y combinations (with x + y = 10 and various x:y ratios) towards the adsorption of specific intermediates of the oxygen reduction, using the B3PW91 hybrid density functional theory. The reactivity is shown to be not only sensitive to the composition of the cluster, but also to the atomic distribution. The calculations indicate that two different ensembles: one ordered and one randomly mixed, with overall composition Pt₃Pd₇ are thermodynamically more favorable than pure Pt₁₀ for the oxygen reduction reaction. The reasons for this behavior are clearly explained in terms of the atomic and electronic distribution, which makes the Pd atoms to act as electron donors both to Pt atoms and to the adsorbates, thus the reactivity of the Pd atoms in such environment becomes intermediate between Pt and Pd. Moreover, it is found that in a mixed Pt₃Pd₇ state the electronic distribution makes the average atom more similar to Pt than to Pd, whereas in an ordered Pt₃Pd₇ cluster, the average atom is more similar to Pd than to Pt.     

Enhanced paramagnetism of TiBe2 and ferromagnetic transitions in TiBe2-xCux

The magnetic behavior of TiBe₂ is found to be similar to that of strongly enhanced paramagnets like Pd and Ni₃Ga. The susceptibility curves _χ(H, T = 0) and _χ(H, T = 0) both go through a smooth maximum, at 55 kOe and 10 K, respectively, which might be due to the electron-electron interaction. For TiBe_2-xCu_x compounds the transition from paramagnetism to ferromagnetism is analyzed, starting from Arrott plots of the magnetization. A critical concentration x_cr = 0.155 ± 0.005 is obtained. The Stoner-Edwards-Wohlfarth model of itinerant-electron magnetism is well followed near x_cr. The low temperature behavior of the specific heat of TiBe₂ is tentatively ascribed to the effect of the electron-phonon interaction on the electronic specific heat coefficient γ.     

Low temperature specific heat of (V1−xCrx)Be12 compounds

The object of this paper is to present preliminary results on low temperature specific heat of beryllium transition metal compounds with a large concentration of beryllium: (V_1?xCr_x)Be₁₂. From this study it appears that the important interaction is of the s-d type and is not due to d-d overlap. A peak of electronic specific heat appears near CrBe₁₂ and is ascribed to the transition from weak ferromagnetism to paramagnetism. This transition is characterized by no clustering effects.     

Ab initio calculation of Ni50−xFexTi50

The structure, lattice dynamics and electronic band structure of Ni_43.75Fe_6.25Ti₅₀ were obtained using ab initio calculations. The phonon dispersion relations and phonon density of states were calculated using the direct method. The stability of Ni_50−xFe_xTi₅₀ structure for x=0.0, 6.25, 12.5, 25 has been investigated and shown that the orthorhombic structure is the most stable phase for x=25.     

Electronic structure and optical properties of TbNi5−xCux

In this paper we present theoretical investigation of optical conductivity for intermetallic TbNi_5−xCu_x series. Within the framework of LSDA+U calculations, electronic structure for x=0, 1, 2 is calculated and additionally optical conductivity is obtained. Disorder effects of Cu for Ni substitution on a level of LSDA+U densities of states (DOS) are taken into account via averaging over all possible Cu ion positions in the unit cell for given doping level x. Gradual smoothing of optical conductivity structure at 2 eV together with simultaneous intensity growth at 4 eV corresponds to increase of Cu and decrease of Ni content.     

Magnetic field induced order–order phase transition in magnetocaloric systems Mn2−xFexAs0.5P0.5 and MnFeAsyP1−y

An analysis is presented of experimental and theoretical results of the MnFeAs_yP_1−y (0.15≤y≤0.66) and Mn_2−xFe_xAs_0.5P_0.5 (0.5≤x≤1.0) systems to identify main traits that underlie the mechanism of formation of different antiferromagnetic (AF) phases in the two systems. The discrepancy between the calculated from first principles and experimental values of the magnetic moment in the ferromagnetic phase with cation substitution in the system Mn_2−xFe_xAs_0.5P_0.5 is due to the appearance of a canted magnetic structure. In this case, the emergence of an AF phase with decreasing iron concentration precedes a significant change in the electronic d-band filling. In the model of the spiral structure in the system of itinerant electrons it is shown that the stabilization of the AF phase with decreasing arsenic concentration, while maintaining the number of d-electrons, is a consequence of changes in the shape of the density of electronic states that occur with a decrease in unit-cell volume.     

Electrical resistivity and thermal conductivity of UP1−xSx

UP, US, and their solid solutions of several compositions were prepared, and the electrical resistivities of these samples were measured from liquid nitrogen temperature to 1000 K and the thermal diffusivities from 300 to 1000 K. It was shown that the resistivity of UP_1?xS_x at the paramagnetic region arose mainly from the scattering of conduction electrons by disordered spins localized at uranium ion sites. The resistivity of UP_0.4S_0.6 showed another anomaly below the transition temperature. A gentle hump of the thermal diffusivity of UP was observed at about 650 K. This was concluded to be due to the anomalous negative temperature coefficient of electrical resistivity observed above the Néel temperature up to about 550 K. The composition dependence of thermal conductivity of UP_1?xS_x was compared with that of UC_1?xN_x by separating the total conductivity into electronic and phonon contributions.     

Optoelectronic properties of GaAs1−xPx alloys under the influence of temperature and pressure

This work is concerned with the dependence of the electronic energy band structures for GaAs_1−xP_x alloys on temperature and pressure that is based on local empirical pseudo-potential method. The band structures of GaAs_1−xP_x alloys were calculated in the virtual crystal approximation using the EPM which incorporates compositional disorder as an effective potential.     

Electronic states and phonon properties of GexSi1−x nanostructures

Ge_xSi_1−x nanostructures that can be manipulated through size reduction, geometry variation, and alloying, are considered as one of the key developments for next generation technologies, due to their easy processing, unique properties, and compatibility with the existent silicon-based microelectronic industry. In this review, we have thoroughly discussed the major advances in electronic structures and phonon properties of Ge_xSi_1−x nanocrystals (NCs). Experimental and theoretical characterization related to several main factors, for example, size, composition, strain, temperature, and interface and surface were presented with special emphasis in low-frequency Raman scattering. Current difficulties in explaining the Raman spectra are the assignment of the low-frequency modes because of the complexity of the environment around the NCs, thus different theoretical models are introduced in detail to deal with different properties of Ge_xSi_1−x alloy NCs including Lamb’s theory, complex-frequency (CF) model, core–shell matrix (CMS) model and spatial coherence effect model.     

Theoretical investigation of the conduction and valence band offsets of GaAs1−x Nx/GaAs1−yNy heterointerfaces

Theoretical investigations of the conduction band offset (CBO) and valence band offset (VBO) of the relaxed and pseudo-morphically strained GaAs_1−xN_x/GaAs_1−yN_y heterointerfaces at various nitrogen concentrations (x and y) within the range 0-0.05 and along the [0 0 1] direction are performed by means of the model-solid theory combined with the empirical pseudopotential method under the virtual crystal approximation that takes into account the effects of the compositional disorder. It has been found that for y < x, the CBO and VBO have negative and positive signs, respectively, whereas the reverse is seen when y > x. The band gap of the GaAs_1−xN_x over layer falls completely inside the band gap of the substrate GaAs_1−yN_y and thus the alignment is of type I (straddling) for y < x. When y > x, the alignment remains of type I but in this case it is the band gap of the substrate GaAs_1−yN_y which is fully inside the band gap of the GaAs_1−xN_x over layer. Besides the CBO, the VBO and the relaxed/strained band gap of two particular cases: GaAs_1−xN_x/GaAs and GaAs_1−xN_x/GaAs_0.98N_0.02 heterointerfaces have been determined.     

Three-dimensional electronic structure in highly doped NaxCoO2 studied by angle-resolved photoemission spectroscopy

We have investigated three-dimensional electronic structure for Na_xCoO₂ (x=0.77 and 0.65) by high-resolution angle-resolved photoemission spectroscopy to study the origin of antiferromagnetic (AF) transition of highly doped Na_xCoO₂(x>0.75). The a_1g large hole-like Fermi surface (FS) in x=0.77 shows distinct three-dimensionality along the k_z direction, and a three-dimensional small electron pocket appears around Γ point, indicating strong inter-layer electronic correlation. On the other hand, x=0.65 sample does not show three-dimensional behavior. This result indicates that transition of FS as a function of band filling is closely related to the occurrence of the magnetic transition in highly doped Na_xCoO₂.     

Spontaneous volume magnetostriction in Y(Fe1−xCox)2 and Zr(Fe1−xCox)2

The spontaneous volume magnetostriction is calculated for Y(Fe_1?xCo_x)₂ and Zr(Fe_1?xCo_x)₂ in the simple itinerant-electron model. The density of states for various compositions is calculated by the recursion method. The calculated results on the composition dependence of the spontaneous volume magnetostriction are shown to be consistent with the experimental ones.     

Luminescent properties of HTP AgGd1−xW2O8:Eux and AgGd1−x(W1−yMoy)2O8:Eux phosphor for white LED

Intense red phosphors, AgGd_1−xEu_x(W_1−yMo_y)₂O₈ (x=0.0-1.0, y=0.0-1.0), have been synthesized through traditional solid-state reaction and characterized by X-ray diffraction (XRD) and photoluminescence (PL). XRD results reveal that AgGd_1−xEu_xW₂O₈ synthesized at 1000 °C has a tetragonal crystal structure, which is named as high temperature phase (HTP) AgGdW₂O₈. All phosphors compositions with Eu³⁺ show red and green emission on excitation either in the charge-transfer or Eu³⁺ levels. Analysis of the emission spectra with different Eu³⁺ concentrations reveal that the optimum dopant concentration for Eu³⁺ is x=0.6 in the HTP AgGd_1−xEu_xW₂O₈ (x=0.0-1.0). Studies on the AgGd_0.4Eu_0.6(W_1−yMo_y)₂O₈ (y=0.0-1.0) and AgGd_1−xEu_x(W_0.7Mo_0.3)₂O₈ (x=0.0-1.0) show that the emission intensity is maximum for compositions with y=0.3 and x=0.5, respectively, and a decrease in emission intensity is observed for higher y or x values. The Mo⁶⁺ and Eu³⁺ co-doped AgGd(WO₄)₂ phosphors show higher emission intensity in comparison with the singly Eu³⁺-doped AgGd(WO₄)₂ in UV region. The intense emission of the tungstate/molybdate phosphors under 394 and 465 nm excitations, respectively, suggests that these materials are promising candidates as red-emitting phosphors for near-UV/blue GaN-based white LED for white light generation.