Pressure-dependent electronic properties in the rocksalt structure of lithium fluoride: A DFT Study

Abstract

Abstract Density functional theory (DFT) calculation are carried out for the cubic structure of lithium fluoride (LiF). Variation of applied pressure is considered, ranging from 0 to 120 GPa with an increment of 30 GPa based on PBE and SCAN functional scheme. In zero pressure and energy-cut off 100 Ry, best result on lattice parameter is obtained by using PBE functional with the value of 4.06 Å, while SCAN functional overestimates the lattice parameter at 4.15 Å. The insulating gap of both results is significantly underestimated with 8.82 eV and 9.26 eV for PBE and SCAN functionals respectively. With the applied hydrostatic pressure, the lattice parameter are reduced exponentially, while still retaining the insulating behaviour with an increased value of gap energy.