Feroze Gandhi Institute of Engineering and Technology

About: Feroze Gandhi Institute of Engineering and Technology is a based out in . It is known for research contribution in the topics: Flexural strength & Digital watermarking. The organization has 23 authors who have published 59 publications receiving 245 citations. The organization is also known as: FGIET & IET Raebareli.

An extensive investigation of structural, electronic, thermoelectric and optical properties of bi-based half-Huesler alloys by first principles calculations

Abstract: Half Huesler (HH) alloys have been a hot topic of research due to their fascinating properties and applications in several fields. There are several HH alloys been studied and this work is based on three Bismuth based HH alloys, ZrRhBi, ZrIrBi and HfRhBi, of which we have presented an extensive study on the structural, electronic, thermoelectric (TE) and optical properties using ab-initio density functional theory (DFT) calculations. The previous work on these alloys reported their stability and electronic properties stating that they possess good TE response which was done using DFT with PBE-GGA functional (J. Mater. Chem. A, 5 (13), 2017). In our study, we have used different exchange functionals to investigate these properties and observed that using nmBJ (new modified Becke–Johnson) potential, we can obtain enhanced band gap and TE response (high figure of merit, ZT and power factor, PF) of these alloys as compared to previous report and fascinating optical properties as well. Our results show that ZrIrBi and HfRhBi are narrow-gap and ZrRhBi is a moderate gap semiconductor. All of these alloys have excellent ZT values of around 0.7 at room temperature. The optical properties show that these compounds have low absorbance, moderate reflectivity and low optical conductivity in visible region. The contrasting behaviour of their optical properties with respect to the regions of electromagnetic spectrum and their electronic properties suggests that they can be effectively used in optoelectronics and various optical devices. Also, their high ZT values both in low and high temperatures open up a possibility to use them for various TE applications.

Phonon stability, electronic structure results, mechanical and thermodynamic properties of RbSbO3 and CsSbO3 perovskite oxides: Ab initio investigation.

Abstract: Cubic perovskite oxides RbSbO3 and CsSbO3 have been investigated for structural stability, electronic results, elastic, mechanical stability and thermodynamic results by most accurate density functional theory (DFT). The optimization has been completed using Local density approximation (LDA) and Generalized gradient approximation (GGA) within the scheme of Perdew, Burke and Ernzrhof (PBE). The ground state optimized results present minimum energy within GGA for both compounds. Band structure and density of state results both present the metallic nature for these compounds. The mechanical properties like Young's modulus, Bulk modulus etc. have been deduced from elastic values. RbSbO3 was found to have more resistance to compression as compared to strength CsSbO3. Both the materials were found to have brittle nature from Poisson's ratio (υ), Cauchy's pressure (C12–C44) and Pugh ratio (B/G) criteria. The melting temperature was calculated to be 2148 ± 300 K, 1746 ± 300 K, respectively for RbSbO3 and CsSbO3. Pressure and temperature variation has been used for calculation of thermodynamic parameters within quasi-harmonic Debye approximation. The nature of Bulk modulus, cell volume, specific heat capacity and thermal expansion has been computed in the temperature range of 0 K–900 K and pressure varied from 0 GPa to 15 GPa.

A DFT investigation on electronic structure, charge density, mechanical stability and thermodynamic properties of XAl3 (X =Sc, Yb and Lu) intermetallic compounds

Abstract: The electronic structures of AuCu3-type XAl3 (X = Sc, Yb, Lu) compounds have been calculated using full potential linearized augmented plane wave (FP-LAPW) method within the density functional theory. The calculations have been performed using PBE-GGA, WC-GGA and PBE-sol GGA approximations. Electronic structures in these materials confirm metallicity. Our estimated ground state properties in case of ScAl3 are found in good agreement with the experimental values, while for YbAl3 and LuAl3 couldn’t be compared owing to non-existence of data. Charge density plots illustrate Sc/Yb/Lu–Al bonds are covalent, which signify according to Poisson ratio. For this reason, various elastic modulii, bulk to shear modulus ratios, Cauchy pressures were determined and it was found that XAl3 compounds show brittle nature. Finally, specific heat capacity, Debye temperature and Gruneisen parameter under pressure (0–15 GPa) and temperature (0–1000 K) are also elucidated using quasi harmonic model.