The investigation some the structural, thermodynamics, elastic and electronic properties of barium chalcogenides by AB initio method

vTHE INVESTIGATION SOME THE STRUCTURAL,THERMODYNAMICS, ELASTIC AND ELECTRONIC PROPERTIES OFBARIUM CHALCOGENIDES BY AB INITIO METHOD( M.Sc. Thesis)Ebru TUNÇELGAZI UNIVERSITYINSTITUTE OF SCIENCE AND TECHNOLOGYJanuary 2007ABSTRACTIn this work, some of the structural, thermodynamics, elastic and electronicproperties of barium chalcogenides are calculated by using ab initio calculationswithin norm-conserving pseudopotentials and density functional theory. Forthese comppounds, the lattice parameters, Debye temperature, meltingtemperature, elastic constants, band structures, density of states are calculated.The obtained results are compared with the available experimental andtheoretical data. The pressure-dependence of elastic constants and the pressure-dependence of band gaps are also presented. The used method predicts, theseproperties of barium chalcogenides, quite well.Science Code : 202.1.073Key Words : Ab initio method, barium chalcogenides, norm-conservingpseudopotential, density functional theoryPage Number : 108Adviser : Prof. Dr. Kemal ÇOLAKOĞLU