A Computational First Principle Examination of the Elastic, Optical, Structural and Electronic Properties of AlRF3 (R = N, P) Fluoroperovskites Compounds (original) (raw)
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A presented theoretical comprehensive study predicts and examine the outcomes of Structural, elastic, electronic and optical properties of Beryllium-Based Flouoroperovskites BeMF3 (M = Ti and V) compounds which is performed based on DFT (Density Functional Theory). The theoretical computation is done through the simulation package of WIEN2K, in which the implemented method of Full-Potential Linearized Augmented Plane Wave (FPLAPW) is used. For the treatment of exchange correlation potential, the Generalized Gradient Approximation (GGA) is used for structural and elastic properties while the Modified Becke– Johnson (mBJ) exchange potential is used for the better understanding of elctronic and optical properties. Structural optimization is done with Birch–Murnaghan equation of state, for the outcomes of fundamental optimized lattice parameters. The optimized 4.0833 Å and 4.0112 Å lattice constants are founded for the BeTiF3 and BeVF3 respectively and we found that both these compounds...
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Detailed ab-initio calculations are performed to investigate structural, elastic, mechanical, magneto-electronic and optical properties of the KXF 3 (X= V,Fe,Co,Ni) fluoro-perovskites using Full Potential Linearized Augmented Plane Wave (FP-LAPW) method within the framework of density functional theory (DFT). The calculated structural parameters by DFT and analytical methods are found consistent with the experimental results. From the elastic and mechanical properties, it can be inferred that these compounds are elastically stable and anisotropic while KCoF 3 is harder than rest of the compounds. Furthermore, thermal behavior of these compounds is analyzed by calculating Debye temperature (θ D). The calculated spin dependent magneto-electronic properties in these compounds reveal that exchange splitting is dominated by N-3d orbital. The stable magnetic phase optimizations verify the experimental observations at low temperature. Type of chemical bonding is analyzed with the help of variations in electron density difference distribution that is induced due to changes of the second cation. The linear optical properties are also discussed in terms of optical spectra. The present methodology represents an influential approach to calculate the whole set of mechanical and magneto-opto-electronic parameters, which would support to understand various physical phenomena and empower device engineers for implementing these materials in spintronic applications.
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2020
Ab initio investigations of the Mg-based fluoroperovskite XMgF3 (X = Ga, Al and In) compounds were calculated by using the full-potential linearized augmented plane wave method. The various physical properties were computed using the WIEN2k code. The structural parameters of these compounds agreed with previous predictions within acceptable limits.This study revealed that GaMgF3 and InMgF3 compounds were anisotropic, ductile, and mechanically stable, while GaMgF3 was found to be more rigid and less compressible than InMgF3. Furthermore, it was shown that the third compound investigated, AlMgF3, was mechanically unstable. The electronic band structure of AlMgF3 and InMgF3 was of a semiconductor with an indirect (M – X) band gap with an energy of 2.49 eV and 2.98 eV, respectively, while GaMgF3 was found to be an insulator with a direct (X–X) band gap with and energy of 3.86 eV. We found that the bonding force between the atoms was mostly ionic with just a little covalent nature. The u...