Spectral scalability and optical spectra of fractal multilayer structures: FDTD analysis

An investigation of the optical properties and band structures for the conventional and Fibonacci photonic crystals (PCs) based on SrTiO3 and Sb2Te3 is made in the present research. Here, we use one-dimensional SrTiO3- and Sb2Te3-based layers. We have theoretically calculated the photonic band structure and transmission spectra of SrTiO3- and Sb2Te3-based PC superlattices. The position of minima in the transmission spectrum correlates with the gaps obtained in the calculation. The intensity of the transmission depths is more intense in the case of higher refractive index contrast between the layers. © 2016, Springer-Verlag Berlin Heidelberg

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

AVBVICVII ferroelectrics as novel materials for phononic crystals

In the present work the acoustic band structure of a two-dimensional (2D) phononic crystal (PC) containing a semiconducting ferroelectric - AVBVICVII (A = Sb, Bi; B = S, Se, Te; C = I, Br, and Cl) was investigated theoretically and numerically by the plane-wave-expansion (PWE) method. Two-dimensional PC with square lattices composed of semiconducting ferroelectric cylindrical rods embedded in the organic/inorganic matrix is studied to find the existence of stop bands for the waves of certain energy. This phononic bandgap - forbidden frequency range - allows sound to be controlled in many useful ways in structures that can act as sonic filters, waveguides or resonant cavities. Phononic band diagram ω = ω(k) for a 2D PC was plotted versus the wavevector k along the Г-X-M-Г path in the square Brillouin zone (BZ). The band diagram shows four stop bands in the wide frequency range. The unusual properties of matrix and ferroelectric properties of AVBVICVII give us ability to control the wave propagation through the PC in over a wide frequency range. We study the 2D composites by solving the basic acoustic wave equation and use Bloch wave analysis to identify the band gaps. © 2017 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

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

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

AIBIIICVI 2 (A = Cu, Ag; B = Ga, In; C = S, Se, Te) based photonic crystal superlattices: Optical properties

In this study, we present an investigation of the optical properties and band structures for the photonic structures based on AIBIIICVI 2 with a Fibonacci sequence that can act as a multi-wavelength birefringent filter. The filtering wavelengths are analyzed by the indices concerning the quasi-periodicity of a Fibonacci sequence and the average lattice parameter. The transmittances of filtering wavelengths can be tuned by varying structure parameters such as the lengths of poled domains, filling factor, and dispersion relation. In our simulation, we employed the finite-difference time domain (FDTD) technique, which implies a solution from Maxwell equation. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinhei

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

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