Algorithm Optimization for calculations the Structural, Elastic and Electronic Properties of KI compound
Supervisor Name
Ahmed Bassalat
Supervisor Email
ahmed.bassalat@najah.edu
University
An-Najah National University
Research field
Physics
Bio
Dr. Ahmed Bassalat is an assistant professor in the Physics department and the team leader of the ATLAS-CERN group at An-Najah National University. He performed his doctoral at CERN and got his PhD in Particle Physics from Paris Saclay University in 2016. Dr. Bassalat is carrying out joint research between An-Najah University and Paris Saclay University. He founded the Centre of Excellence in High Energy Physics in Palestine (CEHEP2) sponsored by CERN. He initiated the Winter School in High Energy Physics in Palestine (WISHEPP) in collaboration with the IJCLab and CERN and has chaired it since 2016. He managed a few European mobility projects with a budget exceeding 500 KEuro. Dr. Bassalat leads many actions to get involved the Palestinian universities in High energy Physics via a close collaboration with many European institutions and universities, Sorbonne University, CERN, IJCLab, Paris Saclay University and ICTP. He is supervising several graduate students.
In our research we employ density functional theory (DFT) to do electronic structure calculations on materials using the software package WIEN2K. It is based on one of the most precise methods for calculating band structures, the full-potential (linearized) augmented plane-wave ((LAPW) + local orbitals (lo) approach. In DFT, the generalized gradient approximation (GGA) or the enhanced local (spin) density approximation (LDA) can be utilized. For the development of new solar cell and LED technologies, the FP-LAPW approach is used to examine the electrical and optical properties of perovskites, which have remarkable optoelectronic capabilities. Such approach has been used to examine the electronic and structural properties of materials under high pressures, such calculations are important for comprehending the behavior of materials under severe circumstances. Knowledge of the physical and chemical properties of the binary compounds are relevant in the design and development of different devices that promote new technologies. For that, GGA and modified Becke-Johnson (mBJ) will be used to investigate the electronic and structural properties of Alkali Iodides XI (X= K, Rb) in the RockSalt (RS), Cesium Chloride (CsCl), Wurtzite (WZ), Zincblende (ZB) and Nickel Arsenide (NiAs) structures. The approximations (LDA) and (GGA) are used to treat the exchange correlation energy. Structural parameters of phases, bulk moduli and the transition pressures will be determined as well as the energy band gaps and the elastic constants. In this project, for KI in the structures: RS, CsCl, WZ, NiAs and ZB, FP-LAPW method within DFT will be used to: calculate the structural parameters, the equations of state (EOS), determine the band structure and for the transition pressure of structural phase's transformations. The student (A computer Engineer) will build a new method (With optimized algorithms) to perform the calculation in parallel computing approach. The results will be compared with other previously-obtained to validate the approach. The Center of Excellence in HEP in Palestine (CEHEP2) will help in offering the parallel computing power needed for such algorithms/analysis.
