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EN
The electronic structure of rhodochrosite containing impurity defects is studied by using the first principles density functional theory. The energy band structure, density of states and electronic distribution are calculated for rhodochrosite crystal models with various impurities (e.g., Cu, Ca, Mg, Zn, Fe). This paper discusses the effects of such defects on the electronic structure of rhodochrosite. The calculation results show that the impurity defects have a great impact on the surface electrical properties of rhodochrosite. For example, Ca and Mg impurities reduce the semiconductor width of rhodochrosite. Both Ca and Mg atoms in orbital bonding act as electron donors in which Ca3p and Mg2p orbits provide electrons while O2p orbits receive electrons. Moreover, the more number of valence electrons of Mn is the weaker covalent interaction between Mn and O atoms will be. Meanwhile, decrease of the total energy of rhodochrosite, makes the structure more stable. When Fe, Zn and Cu impurities are contained, the forbidden gap becomes narrower, which improves the conductivity of rhodochrosite. In addition, impurity bands will be formed in the 3d orbits of rhodochrosite as shown in its density of states, and the number of electrons in 3d orbits will increase. This weakens the covalence of O atoms, decreases the population values of O-Mn, increases the bond length, and enhances the ionicity of O-Mn bonds. The impurity of all defects considered in this study have shown an improved conductivity of rhodochrosite, and increased hole concentration of Mn atoms, which will be of great benefit to the adsorption of anionic collectors and enhance the electrochemical properties for rhodochrosite flotation process.
EN
The structural, electronic and optical properties of (AlSb)m/(GaSb)n (m-n: 1-1, 2-2, 1-3 and 3-1) superlattices are investigated within the density functional theory (DFT) by using the last version of the first principles full potential linear muffin tin orbital method (FP-LMTO) as implemented in LmtART 7.0 code. The exchange and correlation potential is treated by the local density approximation (LDA) for the total energy calculations. Our calculations of the band structure show that the superlattices (n ≠ 1) have a direct band gap Γ-Γ. The optical constants, including the dielectric function ϵ(w), the refractive index n(w) and the reflectivity R(w) are calculated and discussed.
EN
The aims of this study were to enhance electronic, photophysical and optical properties of molecular semiconductors. For this purpose, the isomers of the B-doped molecule (5,5′-Dibromo-2,2′-bithiophene) have been investigated by density functional theory (DFT) based on B3LYP/6-311++G** level of theory. The isomers were first calculated using kick algorithm. The most stable isomers of the B-doped molecule are presented depending on the binding energy, fragmentation energy, ionization potential, electron affinity, chemical hardness, refractive index, radial distribution function and HOMO-LUMO energy gap based on DFT. Ultraviolet-visible (UV–vis) spectra have been also researched by time-dependent (TD) DFT calculations. The value of a band gap for isomer with the lowest total energy decreases from 4.20 to 3.47 eV while the maximum peaks of the absorbance and emission increase from 292 to 324 nm and 392 to 440 nm with boron doped into 5,5′-Dibromo-2,2′-bithiophene. Obtained results reveal that the B-doped molecule has more desirable optoelectronic properties than the pure molecule.
EN
DFT analyses of electronic and optical spectra of barium cadmium chalcogenides (Ba2CdX3, X = S, Se, Te) have been carried out. The study of electronic spectra has been made in terms of band structure and density of states using full potential linear augmented plane wave plus local orbital method. Band structure calculations have been carried out under the approximations PBE-GGA, PBE-Sol, LDA and TB-mBJ. Band structures of these materials show that Ba2CdS3, Ba2CdSe3 and Ba2CdTe3 crystals possess a band gap less than 1 eV, underestimated relative to the experimental/theoretical literature values. Optical spectra of these chalcogenides have been analyzed in terms of real and imaginary parts of dielectric function, reflectivity, refractive index, extinction coefficient, absorption coefficient, optical conductivity and electron energy loss. Optical results show large anisotropy along different directions. These results provide a physical basis of barium cadmium chalcogenides for potential application in optoelectronic devices.
EN
In this work, the effect of sintering parameters on electronic structure and physical properties of yttria-partially stabilized ZrO2 (YPSZ) commercial ceramics has been studied using the central composite design (CCD) method. The CCD method allows using empirical modelling with better fitting, by considering the interaction between both factors. Different temperature ranges and sintering times for processing of YPSZ ceramics have been used in order to evaluate the grain growth, hardness and volumetric shrinkage by the CCD method. X-ray diffraction patterns and Rietveld refinement data indicate that non-sintered YPSZ ceramics exhibits two phases related to tetragonal and monoclinic structures, while the sintered YPSZ ceramics exhibits a single phase related to a tetragonal structure. Moreover, the monoclinic structure presents zirconium (Zr) atoms coordinated to seven oxygen (O) atoms, while in the tetragonal structure Zr atoms are coordinated to eight O atoms. Field emission scanning electron microscopy images were employed to monitor the sintering and growth process. In addition, the response surfaces obtained from calculations presented the effect of thermal and kinetic variables on the physical properties such as average grain size, volumetric shrinkage and hardness of YPSZ ceramics.
EN
Structural and electronic properties of the ferroelastic crystal (C3N2H5)2SbF5 of the molecular type were studied by ab initio methods in the framework of the density functional theory. Band electronic structure, density of electronic states and dielectric functions in the range of valence electrons excitations of the crystal in the monoclinic phase (space group no. 11) have been obtained using the plane waves, ultrasoft pseudopotentials and van-der-Waals corrections. The electronic values obtained are discussed from the viewpoint of the layer-type crystal structure of (C3N2H5)2SbF5.
PL
Strukturalne i elektronowe właściwości ferroelektrycznego kryształu (C3N2H5)2SbF5 typu molekularnego zostały obliczone w ramach teorii funkcjonału gęstości (DFT) z wykorzystaniem odpowiedniej metody z pierwszych zasad (ab initio). Pasmowa struktura elektronowa, gęstość stanów elektronowych i funkcje dielektryczne w zakresie wzbudzenia elektronów walencyjnych kryształu zostały obliczone dla strukturalnej fazy jednoskośnej (grupa przestrzenna no. 11) z wykorzystaniem płaskich fal, super pseudopotencjałów miękkich i uwzględnienia poprawek na oddziaływania międzyatomowe typu van-der-Waalsa. Otrzymane wielkości elektronowe zostały omówione pod kątem warstwowej struktury krystalicznej (C3N2H5)2SbF5.
EN
This paper concentrates on electrochemical properties of groups of multi-walled carbon nanotubes (MWCNT) functionalized with substituents containing a stereogenic heteroatom bonded covalently to the surface of the carbon nanotube. This system was tested in Swagelok-type cells. The cells comprised a system (functionalized CNT with salts containing S and P atoms) with a working electrode, microfiber separators soaked with electrolyte solution, and a lithium foil counter/reference (commercial LiCoO2 ) electrode. The electrolyte solution was 1 M LiPF6  in propylene carbonate. Using standard techniques (cyclic voltammetry/chronopotentiometry), galvanostatic cycling was performed on the cells at room temperature with a CH Instruments Model 600E potentiostat/galvanostat electrochemical measurements. Methods of functionalization CNT were compared in terms of the electrochemical properties of the studied systems. In all systems, the process of charge/discharge was observed.
EN
We investigated the structural stability as well as the mechanical, electronic and magnetic properties of the Full-Heusler alloy CoNiMnSi using the full-potential linearized augmented plane wave (FP-LAPW) method. Two generalized gradient approximations (GGA and GGA + U) were used to treat the exchange-correlation energy functional. The ground state properties of CoNiMnSi including the lattice parameter and bulk modulus were calculated. The elastic constants (C-ij) and their related elastic moduli as well as the thermodynamic properties for CoNiMnSi have been calculated for the first time. The existence of half-metallic ferromagnetism (HM-FM) in this material is apparent from its band structure. Our results classify CoNiMnSi as a new HM-FM material with high spin polarization suitable for spintronic applications.
9
EN
The hypothetical stoichiometric CeBa2Cu3O7 (Ce123) compound, which has not been synthesized as a single phase yet, was studied by the density functional theory (DFT). We utilized a method which merges the local spin density approximation (LSDA) with the dynamical mean-field theory (DMFT) to account for the electronic correlations. The LSDA+DMFT calculations were performed in the high-temperature range. The particular emphasis was put on the pressure-induced changes in the electronic band structure related to strongly correlated 4f states. The computational results indicate the occurrence of a large negative volumetric thermal expansion coefficient near T = 500 K and a trace of a low-volume isostructural metastable state at high temperatures.
EN
The electronic structure and magnetism of Mn2RhZ (Z = Al, Ga, In, Si, Ge, Sn, Sb) Heusler alloys have been studied by using first-principles calculations. Three half-metallic ferromagnets, namely, Mn2RhAl, Mn2RhGe and Mn2RhSb have been considered. The calculated equilibrium lattice constant increases with increasing atomic number of Z atoms lying in same column of periodic table. The calculated total magnetic moments M are 2 μB/f.u. for Mn2RhAl and Mn2RhGa, 3 μB/f.u. for Mn2RhSi, Mn2RhGe and Mn2RhSn, and 4 μB/f.u. for Mn2RhSb, which agrees with the Slater-Pauling curve quite well. In all these compounds, except for Mn2RhSb, the moments of Mn (A) and Mn (B) are antiparallel to each other. The total magnetic moments of the three considered half-metals assume integral values in a wide range of equilibrium lattice parameters.
11
Content available remote Electronic structure and optical properties of (BeTe)(n)/(ZnSe)(m) superlattices
EN
The structural, electronic and optical properties of (BeTe)n/(ZnSe) m superlattices have been computationally evaluated for different configurations with m = n and m≠n using the full-potential linear muffin-tin method. The exchange and correlation potentials are treated by the local density approximation (LDA). The ground state properties of (BeTe)n/(ZnSe) m binary compounds are determined and compared with the available data. It is found that the superlattice band gaps vary depending on the layers used. The optical constants, including the dielectric function ε(ω), the refractive index n(ω) and the refractivity R(ω), are calculated for radiation energies up to 35 eV.
EN
The electronic and optical properties of Mn–S co-doped anatase TiO2 were calculated using the plane-wave-based ultrasoft pseudopotential density functional method within its generalized gradient approximation (GGA). The calculated results show that the band gap of Mn–S co-doped TiO2 is larger than that of the pure TiO2, and two impurity bands appear in the forbidden band, one of which above the valence band plays a vital role for the improvement of the visible light catalytic activity. The Mn–S co-doped anatase TiO2 could be a potential candidate for a photo catalyst because of its enhanced absorption ability of visible light.
EN
Paper presents results of studies on structural, electronic and magnetic properties of YFe5 compound using density functional theory (DFT) approach. The GGA functional with ultrasoft pseudopotentials were used as implemented in Quantum Espresso software. The structure of YFe5 compound was examined in three different states namely nonmagnetic, antiferromagnetic and ferromagnetic. Also two antiferromagnetic configurations were considered. From the total energy viewpoint the most likely ferromagnetic configuration is favorable. In order to achieve mentioned aims we present projected density of states, electronic band structure and Löwdin population analysis studies results.
EN
Mössbauer investigations, in association with density functional theory (DFT) calculations, have been conducted for the molecular and electronic structures of iron (III) [tetrakis (pentafl uorophenyl)] porphyrin chloride [(F20TPP)Fe:Cl], as a Fe(III)-tetraphenylporphyrin complex containing chloride axial ligand and substituted hydrogen atoms by fl uorine ones in the four phenyl rings, in comparison with its fl uorine unsubstituted analogue [(TPP)Fe:Cl]. It was found that the parameters of Mössbauer spectra of both complexes are close to one another, and correspond to the high-spin state of Fe(III) ions, but they show the different temperature dependence and the quadrupole doublets in Mössbauer spectra show different asymmetry at low temperatures. Results of DFT calculations are analyzed in the light of catalytic activity of the halogenated complex.
EN
Molecular and electronic structure changes during successive reduction of a Fe-tetraphenylporphyrin chloride [Fe(III)(TPP):Cl] complex are reported on the basis of Mössbauer spectroscopy and DFT calculations. It is established that the attachment of additional electrons to a neutral Fe(III)(TPP):Cl molecule leads to signifi cant shortening of Fe-N distances at the fi rst stage of the reduction Fe(III)(TPP):Cl →Fe(II)(TPP) and lengthening of these bonds at the second stage Fe(II)(TPP)→Fe(I)(TPP). Changes of other bond lengths of the porphyrin ring also appear but in less degree. Interaction of Fe(II) and Fe(I)(TPP) with tetrahydrofuran (THF) solvent is considered. Electron configuration of Fe(II)(TPP) corresponds to intermediate-spin (S = 1) state and in the case of Fe(I)(TPP) low-spin state (S = ½) is observed. Electron density distribution in Fe(II)- and Fe(I)(TPP) complexes, in association with Mössbauer data, is analyzed. Good correlation between experimental and theoretical results was obtained.
EN
First principles calculations have been performed to investigate the structure, electronic and optical properties of Y3Fe5O12. Both the cubic and trigonal phases have been considered in our calculation. The calculated structural parameters are slightly larger than the experimental values. The band structures show that Y3Fe5O12 in cubic and trigonal phases have direct band gaps of 0.65 and 0.17 eV. The calculations of dielectric function, absorption, extinction coefficient, refractive index, energy loss function and reflectivity are presented.
18
Content available remote Magnetic properties of manganese doped PrAlO3 monocrystalline fibres
EN
Monocrystalline fibres of undoped PrAlO3 and PrAlO3:0.1 Mn, have been grown by the pulling-down method under nitrogen atmosphere. The as-grown crystal doped with Mn had a visible brown core surrounded by a green ring, whereas this effect was weaker for the undoped PrAlO3. A coloration of the brown core was caused by a presence of Pr4+ ions. The presence of the Pr4+ ions was confirmed by XPS and magnetic studies. The XPS chemical analysis showed the increased concentration of oxygen in the crystals with the brown core. The most probable valency of manganese is Mn4+. It is located in Al3+ sites.
EN
The new quaternary stannides, TbCo0.29Li0.05Sn2 and TbCu0.25Li0.09Sn2 crystallizes in the orthorhombic CeNiSi2 structure type with space group Cmcm. The four independent 4c atom positions (m2m site symmetry), three are fully occupied by individual atoms (two by Sn and one by Tb atoms) and the fourth is occupied by Li and transition metals Co or Cu atoms with a statistical distribution. The Tb coordination polyhedron is a 21-vertex pseudo-Frank–Kasper polyhedron. One Sn atom is enclosed in a tricapped trigonal prism, the second Sn atom is in a cuboctahedron and the statistically distributed (Li,Co or Cu) site is in a tetragonal antiprism with one added atom. Electronic structure calculations were used for the elucidation of reasons for and the ability of mutual substitution of lithium and transition metals. Positive charge density was observed around the rare earth atom and the Li and transition metal atoms, the negative charge density in the proximity of the Sn atoms.
EN
An approach based on Carbotte, Salvadori and Chiba two-body schemes for calculation of electron-positron (e-p) momentum densities ro(p) for core electrons in solids is developed. The approach allows to avoid such common approximations as the local density approximation (LDA) etc. in determination of ro(p) of deeper atomic shells and reduces the contribution to ro(p) for higher momenta. Thus, the final calculations of the Doppler spectra of annihilation radiation yield lower values for greater momenta than those obtained within the LDA scheme. The exemplary calculations for Al are presented.
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