Mudasser Hussain - Academia.edu (original) (raw)

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Research paper thumbnail of DFT Based First-Principle Study of the Structural, Elastic, Electronic and Optical Properties of Beryllium-Based Fluoroperovskites BeMF3 (M = Ti and V)

A presented theoretical comprehensive study predicts and examine the outcomes of Structural, elas... more 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...

Research paper thumbnail of DFT Based First-Principle Study of the Structural, Elastic, Electronic and Optical Properties of Beryllium-Based Fluoroperovskites BeMF3 (M = Ti and V)

A presented theoretical comprehensive study predicts and examine the outcomes of Structural, elas... more 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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