Browsing Theses and Dessertations by Subject "Chemistry"

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FIRST PRINCIPLES ELECTRONIC STRUCTURE CALCULATIONS OF BaF2 AND GENERATION OF PARAMETRIZED POTENTIAL FOR MOLECULAR DYNAMICS STUDY OF THE SUPERIONIC PROPERTIES OF c-BaF2

PHILLIP, W. OTIENO NYAWERE (2016-05-19)

The electronic structure and defects of barium ﬂuoride, BaF2, have been studied using the denstiy functional theory, DFT and density functional perturbation theory, DFPT. Lattice parameter of 6.10 Å was calculated comparable ...