First principle calculations of the mechanical and electronic properties of hexagonal phase of BaF2

International Conference and Exhibition on Mesoscopic & Condensed Matter Physics

June 22-24, 2015 Boston, USA

P W O Nyawere1,2, N W Makau1 and G O Amolo1

1University of Eldoret, Kenya 2Kabarak University, Kenya

Posters-Accepted Abstracts: J Material Sci Eng

Abstract :

This is a presentation of electronic and mechanical properties of hexagonal phase of BaF2 by First Principle methods. We have applied density-functional theory within generalized gradient approximation (GGA) using plane-wave pseudopotentials method and a plane-wave basis set. Our computed lattice parameter a is 4.269 �º comparable to experimental value of 5.516 �º (300 K) while the ratio of b/a in this work is at 1.4894 against experimental value of 1.297. The bulk modulus derived from the elastic constant calculations of hexagonal phase of BaF2 is 161 GPa and value from Murnaghan methods is 154 GPa. The stabilities constants in various crystallographic directions are A1 is 0.015 and A2 is 0.023.

Biography :

P W O Nyawere has completed his PhD from University of Eldoret through a Sandwich Training in Abdus Salaam International Center for Theoretical Physics, Trieste (Italy). Currently he is teaching Physics at Kabarak University – Kenya. He has published three papers in referred journals and one book “Specific Heat Jump in High TC Superconductors”. Currently, he is interested in First Principle Calculations of bulk materials.

Email: pnyawere@gmail.com