Structural and Electronic Characteristics of Cubic Half-Heusler Compound AcOF

Abstract

An investigation has been conducted on structural and electronic characteristics of cubic half heusler compound AcOF. The FP-LAPW approach is used in density functional theory (DFT) to conduct the investigation. GGA scheme was applied to verify the structural stability. The lattice parameter, unit cell volume, bulk modulus, and pressure derivative of bulk modulus are among the ground-state characteristics that are calculated. The calculated GGA lattice parameters correlate well with the available data. Band structure, density of state and charge density have been plotted. Electronic band structure confirms AcOF as an insulator having large band gap.