A Theoretical Study of Doping and the Hydration Process of Barium Zirconate

Examensarbete för masterexamen

Please use this identifier to cite or link to this item: https://hdl.handle.net/20.500.12380/185842
Download file(s):
File Description SizeFormat 
185842.pdfFulltext1.15 MBAdobe PDFView/Open
Full metadata record
DC FieldValueLanguage
dc.contributor.authorPór Benediktsson, Magnús
dc.contributor.departmentChalmers tekniska högskola / Institutionen för teknisk fysiksv
dc.contributor.departmentChalmers University of Technology / Department of Applied Physicsen
dc.description.abstractIn this thesis we give a brief review of Kohn-Sham density functional theory and different exchange-correlation functionals. The BaZrO3 lattice constant is obtained and the ground state considered. We examine the electronic structure using PBE and PBE0. PBE0 provides a greatly improved density of states. We consider the use of H2O as a reference molecule for O which reduces error due to PBE’s description of O2 binding energy by 40%. We compare the local environment around an oxygen vacancy in BaZrO3 to that in SrTiO3 and examine the expansion due to dopant atoms and hydration in BaZrO3. Then follows a comparative study between the PBE and PBE0 description of oxidation and hydration in BaZrO3. We calculate the reaction enthalpies, equilibrium rate constants and defect concentration profiles most relevant for the reactions. The PBE0 and PBE oxidation enthalpy are positive and negative respectively which leads to very different rate constants and concentration profiles. However, neither one of the enthalpies seem to contradict experimental evidence of increased electrical conductivity at elevated temperature.
dc.subjectGrundläggande vetenskaper
dc.subjectHållbar utveckling
dc.subjectInnovation och entreprenörskap (nyttiggörande)
dc.subjectBasic Sciences
dc.subjectPhysical Sciences
dc.subjectSustainable Development
dc.subjectInnovation & Entrepreneurship
dc.titleA Theoretical Study of Doping and the Hydration Process of Barium Zirconate
dc.type.degreeExamensarbete för masterexamensv
dc.type.degreeMaster Thesisen
Collection:Examensarbeten för masterexamen // Master Theses

Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.