Electronic, Optical and Thermoelectric Properties of the Csmf3 (M= Si or Ge) Fluoro-Perovskites

Electronic, optical and thermoelectric properties of the CsMF3 (M= Si or Ge) fluoro-perovskites

Half metallic ferromagnetism is reported in RbTiO3 and CsTiO3 compounds under the exchange correlation functions GGA, TB-mBJ and GGA+U using full potential linearized augmented plane wave method. Spin resolved calculations are carried out and implemented within the framework of density functional theory. The compounds exhibit energy band gap in spin up direction using three functional of PBE-GGA, TB-mBJ and GGA+U. A larger band gap is predicted to occur in both the compounds with the use of TB-mBJ potential. A higher value of magnetic moment is evidenced for RbTiO3 and CsTiO3 using PBE-GGA method as compared to mBJ and GGA+U methods. Curie temperature has been determined for the compounds at equilibrium and reduced volumes. It is reported that Curie temperature increases with the increase of hydrostatic pressure. With the help of second order elastic constants, Debye temperature and anisotropy factor have been predicted for the compounds.

Spin resolved-Electronic, Magnetic and Thermodynamic properties of perovskites XTiO3 (X= Rb, Cs) using GGA, TB-mBJ and GGA+U Potentials -A DFT approach

Abstract In this manuscript, structural, opto-electronic and thermodynamic properties of ZnAl2Se4 chalcogenide compounds were studied in detail, using Full Potential Linearized Augmented Plane Wave (FP-LAPW) method. The exchange and correlation potentials used in Density Functional Theory (DFT) were calculated using Local Density approximation (LDA), Generalized Gradient Approximation (GGA) method, and modified Becke-Johnson (mBJ) potential using Wien2k code. The obtained results were compared with each other as well as with available experimental data. At ambient conditions ZnAl2Se4 is a direct wide bandgap (Г-Г) semiconductor with bandgap of 2.1eV and 3.3eV with GGA, and mBJ potential respectively. Density of states (TDOS &amp; PDOS) and electron density contour plots was in similar accordance with bandgap showing semiconductive behavior and covalent bonding nature. The optical properties like real as well as imaginary part of dielectric constant, energy loss function L(ω) and conductivity σ(ω) were calculated. Optical aspects show interaction among phonon and electron in terms of long range and short-range forces. The said compound is very useful for various linear–nonlinear optical devices so this compound is very valuable for several linear–nonlinear optical devices. So this manuscript represents comprehensive approach for calculating complete set of useful properties of ZnAl2Se4 compound which can provide support for understanding of various device phenomenon such as electrochemical sensing, photo-voltaic and non-volatile electronic memories. 

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Ab-initio investigation of Structural, Opto-Electronic and Thermodynamic properties of ZnAl 2 Se 4 for photovoltaic applications

In the present study, a theoretical model of potassium-based zinc perovskite (KZnF3) is investigated via structural, electronic, elastic, mechanical, optical, and thermal properties. In addition, l...

Nazia Erum

Papers

Ab initio study of structural, opto-electronic, elastic, and thermal properties of KZnF3