Theoretical studies of the equilibrium structural parameters for different phases as well as the pressure-induced phase transitions from the rocksalt (RS) phase to other phases and the electronic properties of KH, RbH, and CsH compounds have been conducted using first-principles calculations based on density-functional theory (DFT) and the full-potential linearized augmented plane-wave (FP-LAPW) method. Additionally, the Generalized Gradient Approximation (GGA) has been used for the exchange-correlation potential. The equilibrium structural parameters of each phase, such as the lattice constant, the bulk modulus and the pressure-induced phase transition were calculated for rocksalt (RS), cesium chloride (CsCl), zincblende (ZB) and wurtzite (WZ) structures. The GGA and modified Becke-Johnson (mBJ) schemes have been used to calculate the band structures. The modified Becke-Johnson (mBJ) scheme has been found to be more accurate than GGA in computing the energy-band gap. The good agreement of our calculations with experimental and theoretical results of the other works indicates that the present calculations are highly reliable.These compounds are found to be wide energy-band gap semiconductors using the GGA approach, but they are found to be insulators using the mBJ-GGA approach.

Conference Title

The Second Palestinian International Graduate Conference on Natural, Medical and Health Sciences ‎and Humanities‏) ‏SPIGCNMHSH 2017)‎

Conference Country

Palestine

Conference Date

April 20, 2017 - April 20, 2017

Conference Sponsor

ِAn-Najah N. University