Elastic, electronic and optical properties of cubic antiperovskites SbNCa3 and BiNCa3 (original) (raw)
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Prediction study of the structural, elastic, electronic and optical properties of the antiperovskite
Solid State Communications, 2009
We use an ab initio full-potential linear muffin-tin orbital method within the local density approximation (LDA) to study the structural, elastic, electronic and optical properties of the antiperovskite BiNBa 3 . The calculated lattice parameter is in good agreement with previous calculations. The elastic constants and their pressure dependence are calculated; we found a linear dependence of elastic stiffness on the pressure. We estimated the Debye temperature of this compound from the average sound velocity. We also present results of the effective masses for the electrons in the conduction band (CB) and the holes in the valence band (VB). To complete the fundamental characteristics of this compound we have analyzed the optical properties.
Study of Structural and Electronic Properties of KCaF 3 Type Fluoro-Perovskite
2018
Results of structural and energy bands in case of KCaF3 fluoro perovskite is presented in this paper. Calculation is done by using full-potential linearized augmented plane wave (FP-LAPW) method within density functional theory. Energy gap obtained for the case is 6.1 eV and it is wide band insulator. Keywords— Band gap, density of state, energy bands, perovskite, insulator.
Chinese Journal of Physics, 2017
This is a PDF file of an unedited manuscript that has been accepted for publication. As a service to our customers we are providing this early version of the manuscript. The manuscript will undergo copyediting, typesetting, and review of the resulting proof before it is published in its final form. Please note that during the production process errors may be discovered which could affect the content, and all legal disclaimers that apply to the journal pertain. Highlights • The structural, optoelectronic and elastic properties of PbHfO3 were calculated. • TB-mBJ scheme found to be an efficient approximation for improving the values of the band gap over GGA value. • The semiconductor character was found by using GGA as well as TB-mBJ approaches. • PbHfO3 is an attractive and promising material for UV optoelectronic applications. • Mechanical stability criteria are satisfied for the studied material and classified as ductile in nature.
Ab Initio Study of the Mechanical, Thermal and Optoelectronic Properties of the Cubic CsBaF3
Acta Physica Polonica A, 2015
We have investigated the structural, elastic, electronic, optical and thermal properties of CsBaF3 perovskite using the full-potential linearized augmented plane wave method within the generalized gradient approximation and the local density approximation. Moreover, the modied BeckeJohnson potential (TB-mBJ) was also applied to improve the electronic band structure calculations. The ground state properties such as lattice parameter, bulk modulus and its pressure derivative were calculated and the results are compared with the available theoretical data. The elastic properties such as elastic constants, anisotropy factor, shear modulus, Young's modulus and Poisson's ratio are obtained for the rst time. Electronic and bonding properties are discussed from the calculations of band structure, density of states and electron charge density. The contribution of the dierent bands was analyzed from the total and partial density of states curves. The dierent interband transitions have been determined from the imaginary part of the dielectric function. The thermal eect on the volume, bulk modulus, heat capacities CV and the Debye temperature was predicted using the quasi-harmonic Debye model, in which the lattice vibrations are taken into account.
Computational Materials Science, 2014
Structural, electronic and optical properties of antiperovskite compounds, SbNCa 3 and BiNCa 3 , are studied by using the full-potential linearized augmented plane waves (FP-LAPW) method under the framework of density functional theory (DFT). The exchange-correlation potential is treated by local density approximation (LDA), generalized gradient approximation (GGA-PBEsol) and GGA developed by Engel and Vosko (EV-GGA). Furthermore, the modified Becke-Johnson (mBJ) potential is also applied to attain reliable results for the band gaps of these compounds. The calculated lattice constants are found consistent with the experimentally measured values and other theoretical results. The band profiles show that both of these materials are direct band gap semiconductors of about 1.1 eV gap. The direct band gap nature reveals that they may be effective in optical devices and therefore the optical properties of these compounds like the real and imaginary parts of dielectric function, refractive index and absorption coefficient are also calculated and discussed.
The first principles calculation within the full potential linearized augmented plane wave (FP-LAPW) method is applied to study the structural, electronic and elastic properties of cubic perovskite-type compounds KCaF 3 and RbCaF 3 . The exchange correlation effects are included through the LDA, GGA and modified Becke-Johnson (mBJ) exchange potential. The calculated structural properties such as equilibrium lattice constant, the bulk modulus and its pressure derivative are in good agreement with the available data. KCaF 3 and RbCaF 3 have wide and indirect band gaps and they agree with experimental values. The elastic properties such as elastic constants, anisotropy factor, shear modulus, Young’s modulus and Poisson’s ratio are obtained for the first time. KCaF 3 and RbCaF 3 are elastically anisotropic and the B/G ratio indicate that these are ductile materials.
Solid State Sciences, 2010
The stability, structural parameters, elastic constants, electronic and optical properties of perovskites CsCaH3 and RbCaH3 were investigated by the density functional theory. The calculated lattice parameters are in agreement with previous calculation and experimental data. The energy band structures, density of states, born-effective-charge and Mulliken charge population were obtained. The perovskites CsCaH3 and RbCaH3 present a direct band gap of 3.15 eV and 3.27 eV at equilibrium. The top of the valence bands reflects the s electronic character for both structures. Furthermore, the absorption spectrum, refractive index, extinction coefficient, reflectivity, energy-loss spectrum, and dielectric function were calculated. The origin of the spectral peaks was interpreted based on the electronic structures. The static dielectric constant and refractive index are indeed, inverse proportional to the direct band gap.Band structure of perovskites CsCaH3 and RbCaH3. The Fermi level is located at 0 eV.
Journal of Electronic Materials, 2017
The optical and electronic density of states (DOS) and elastic and structural properties of crystalline perovskites KSrX 3 (X = Cl and F) are examined using the full potential linearized augmented plane wave (FP-LAPW) technique in the context of the Perdew, Burke and Ernzerhof's (PBE) generalized gradient approximation (GGA), the local density approximation (LDA) and the modified Becke-Johnson exchange potential (mBJ-GGA), while the structural properties of the KSrX3 are calculated using LDA, GGA and Wu-Cohen (WC) functionals. Our findings are that the KSrF 3 compound has a direct energy band gap (E g) at (C-C) with 5.54 eV, 5.42 eV, and 10.35 eV using PBE-GGA, LDA and mBJ-GGA approximations, respectively. The KSrCl 3 compound also has an indirect energy band gap (M-C) with 4.45 eV, 4.3 eV, and 7.88 eV, as discovered using PBE-GGA, LDA and mBJ-GGA approximations, respectively. The coefficient of extinction, index of refraction, dielectric function and the fountains of apex of the optical spectra are examined with regard to the computed electronic structure.
The elastic constants of perovskite oxides ATiO3 (A = Ba, Sr, Ca) in the cubic phase are calculated using the full-potential linearized augmented plane wave method within the density functional theory. The exchange correlation potential was treated with the generalized gradient approximation. Moreover modified Becke-Johnson potential (TB-mBJ) was also applied for the electronic structure calculation. The calculated results are used to obtain the Young's modulus, shear modulus, Poisson’s ratio, isotropic shear modulus, longitudinal, transverse and average sound velocities, Zener anisotropy factor, Kleinman parameter, and Debye temperature of the systems. The calculated results are compared with the available experimental data.