Electron Spectroscopy and the Electronic Structure of KNbO3: First Principle Calculations

Cataloged from PDF version of article.The electronic structures of KNbO(3)were calculated within the density functional theory, and their evolution was analyzed as the crystal-field symmetry changes from cubic to rhombohedral via tetragonal phase. We carried out electron-energy loss spectroscopy experiments by using synchrotron radiation and compared the results with the theoretical spectra calculated within Density Functional Theory. The dominant role of the NbO(6)octahedra in the formation of the energy spectra of KNbO(3)compound was demonstrated. The anomalous behavior of plasmons in ferroelectrics was exhibited by the function representing the characteristic energy loss in the region of phase transition

Optical, electronic, and elastic properties of some A5B6C7 ferroelectrics (A=Sb, Bi; B=S, Se; C=I, Br, Cl): First principle calculation

In present paper, we focus on the structural, mechanical, electronic, and optical properties for the A5B6C7(A = Sb, Bi; B = Te, Se; S; C = I, Br, Cl) compounds using the density functional methods in generalized gradient approximation. The lattice parameters, mechanical properties, electronic bands structures and the partial densities of states corresponding to the band structures, and optical properties are presented and analysed. Our structural estimation and some other results are in agreement with the available experimental and theoretical data. © 2017 Taylor & Francis Group, LLC

Optical properties of the narrow-band ferroelectrics: First principle calculations

Based on density functional theory, we have studied the electronic, and optical properties of narrow-band ferroelectric compounds - (Ge,Sn) Te. Generalized gradient approximation has been used for modeling exchange-correlation effects. The lattice parameters of the considered compounds have been calculated. The calculated electronic band structure shows that GeTe and SnTe compounds have a direct forbidden band gap of 0.742 and 0.359. The real and imaginary parts of dielectric functions and therefore, the optical functions such as energy-loss function, as well as the effective number of valance electrons and the effective optical dielectric constant are all calculated. Our structural estimation and some other results are in agreement with the available experimental and theoretical data. © 2015 Taylor & Francis Group, LLC

Topological Insulators: Electronic Band Structure and Spectroscopy

In this study, we present the results of our ab initio calculation of the elastic constants, density of states, charge density, and Born effective charge tensors for ferroelectric (rhombohedral) and paraelectric phases (cubic) of the narrow band ferroelectrics (GeTe, SnTe) pseudopotentials. The related quantities such as bulk modulus and shear modulus using obtained elastic constants have also been estimated in the present work. The total and partial densities of states corresponding to the band structure of Sn(Ge)Te(S,Se) were calculated. We also calculated the Born effective charge tensor of an atom (for instance, Ge, Sn, Te, etc.), which is defined as the induced polarization of the solid along the main direction by a unit displacement in the perpendicular direction of the sublattice of an atom at the vanishing electric field. © Published under licence by IOP Publishing Ltd

Optical and magnetic properties of some XMnSb and Co2YZ Compounds: ab initio calculations

In present work, our research is mainly focused on the electronic structures, optical, and magnetic properties of XMnSb (X = Ni, Cu, Pd), Co2YZ (Y = Ti; Z=Si, Ge, Sn), and Co2YZ (Y =Mn; Z=Al, Ga, Si) Heusler compounds by using ab initio calculations within the generalized gradient approximation. The calculations are performed by using the Vienna ab initio simulation package based on the density functional theory. The band structure of these Heusler alloys for majority spin and minority spin were calculated and the majority spin states cross the Fermi level and thus have the metallic character, while the minority spin states open the band gaps around the Fermi level and thus have the narrow-band semiconducting nature. We also find that these Heusler compounds have the indirect band gaps in the minority spin channel. The real and imaginary parts of dielectric functions and hence the optical functions such as energy-loss function, the effective number of valance electrons and the effective optical dielectric constant for XMnSb and Co2YZ compounds were also calculated. In addition, we also show the variations of the total magnetic moment per f.u. and minority spin gap width of these compounds with optimized lattice constants: minority spin gap width decreases with increasing the lattice constants. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinhei

Optical and electronic properties of orthorhombic and trigonal AXO3 (A=Cd, Zn; X=Sn, Ge): First principle calculation

Electronic structure and optical properties of the CdXO3 and ZnXO3 (X˭Ge, Sn) compounds have been investigated based on density functional theory. According to the predictive results, reveal that the CdXO3 and ZnXO3 would be candidates for a high performance lead free optical crystal, which will avoid the environmental toxicity problem of the lead-based materials. © 2016, © Taylor & Francis Group, LLC

Band Structure and Optical Properties of Kesterite Type Compounds: First principle calculations

In present work, our research is mainly focused on the electronic structures, optical and magnetic properties of Cu2FeSnZ4 (Z = S, Se) compounds by using ab initio calculations within the generalized gradient approximation (GGA). The calculations are performed by using the Vienna ab-initio simulation package (VASP) based on the density functional theory. The band structure of the Cu2FeSnZ4 ( Z = S, Se) compounds for majority spin (spin-up) and minority spin (spin-down) were calculated. It is seen that for these compounds, the majority spin states cross the Fermi level and thus have the metallic character, while the minority spin states open the band gaps around the Fermi level and thus have the narrow-band semiconducting nature. For better understanding of the electronic states, the total and partial density of states were calculated, too. The real and imaginary parts of dielectric functions and hence the optical functions such as energy-loss function, the effective number of valance electrons and the effective optical dielectric constant for Cu2FeSnZ4 (Z = S, Se) compounds were also calculated. © Published under licence by IOP Publishing Ltd

Dynamic nonlinear optical processes in some oxygen-octahedra ferroelectrics: First principle calculations

The nonlinear optical properties and electro-optic effects of some oxygen-octahedra ferroelectrics are studied by the density functional theory (DFT) in the local density approximation (LDA) expressions based on first principle calculations without the scissor approximation. We present calculations of the frequency- dependent complex dielectric function and the second harmonic generation response coefficient over a large frequency range in tetragonal and rhombohedral phases. The electronic linear electro-optic susceptibility is also evaluated below the band gap. These results are based on a series of the LDA calculation using DFT. The results for are in agreement with the experiment below the band gap and those for are compared with the experimental data where available. © 2015 Taylor & Francis Group, LLC

Analysis of the effectiveness of stenting the duct of the pancreas in patients with impacted stones of the major duodenal papilla

Purpose: to evaluate the impact of stenting of the pancreatic duct on the course of biliary pancreatitis for patients with impacted stone of major duodenal papilla.Materials and methods: A retrospective analysis of the treatment of 90 patients with impacted stone of major duodenal papilla that underwent endoscopic interventions on the major duodenal papilla in 1/3 of cases accompanied by the installation of a stent of the pancreatic duct. Depending on the stenting, the patients were divided into two groups - the first group (n = 31 patients) with the stented pancreatic duct, the second group (n = 59 patients) - without stent placement. The groups were compared by the dynamics of changes and the normalization time of laboratory indicators, sonographic signs of biliary and pancreatic hypertension before and after the intervention.Results: Following differences were observed: in the group of stented patients the hyperamylasemia has reduced with the period of normalization of amylase 1.5 times less (p = 0.005) , decrease of amylase at the stented patients with signs of pancreaticectasia at ERCP by 55.6% comparing to the patients without stent - 7.1% (p = 0.005). Laboratory signs of development of post-ERCP pancreatitis were noted in 6.5% of stented and 11.9% of non-stented patients. The average hospitalization time in the first group was 11.5 ± 4.1 days and in the second - 15.5 ± 9.6 days (p = 0.032).Conclusion: Stenting the pancreatic duct in patients with impacted stone of major duodenal papilla reduces the risk of postmanipulation pancreatitis, speeds up the normalization of laboratory markers of acute biliary pancreatitis, reduces the time of hospitalization of this category of patients, has not only a preventive but also therapeutic effect

Band gap and optical transmission in the Fibonacci type one-dimensional A5B6C7 based photonic crystals

In this work, we present an investigation of the optical properties and band structure calculations for the photonic crystal structures (PCs) based on one-dimensional (1D) photonic crystal. Here we use 1D A5B6C7(A:Sb; B:S,Se; C:I) based layers in air background. We have theoretically calculated photonic band structure and optical properties of A5B6C7(A:Sb; B:S,Se; C:I) based PCs. In our simulation, we employed the finite-difference time domain (FDTD) technique and the plane wave expansion method (PWE) which implies the solution of Maxwell equations with centered finite-difference expressions for the space and time derivatives. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim