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Browsing Physics by Author "AQSA ASHFAQ"

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    Synthesis and first principle study of LaFeO3 thermistor materials
    (UMT, Lahore, 2018) AQSA ASHFAQ
    Perovskites have gained a potential interest to the researcher for their wide applications in the field of optoelectronic devices. In this work we have synthesised perovskites compounds LaFeO3 through Solid state reaction. Powder was characterized through X-ray diffractometer. Results reveal the single phase perovskites structure with definite lattice parameters and space group. In addition the lattice parameters were selected for DFT studies. We have studied the structural, electronic, optical, and thermoelectric properties of perovskite compound LaFeO3using Density functional theory (DFT) based first principle technique within full potential linearized augmented plane wave (FPLAPW) method. For exchange correlation effects, generalized gradient approximation due to Wu-Cohen (WC-GGA) has been employed. Our calculated structural parameters such as lattice constant, Bulk modulus, pressure derivative of bulk modulus, and ground state energy are in good agreement with other work. In our study, LaFaO3 has direct bandgap value of 2.3eV for spin up while for spin down it shows metallic behavior. Calculated band gaps are in good agreement with other experimental and theoretical works with GGA limitation. Moreover, comprehensive analysis of this compound indicates that it is more feasible for optoelectronic and spintronic devices.Thermoelectric properties also show that this material is more suitable for the construction of thermistors.