Ab initio study of phase stability in doped TiO2

2012/05/22 by Dorian Hanaor, Dorian A. H. Hanaor, M. Hussein N. Assadi +4 · 2 citations
Chemistry · Energy · Materials Science · #Ab initio #Ab initio quantum chemistry methods #Advanced Photocatalysis Techniques #Anatase #Catalytic Processes in Materials Science #Chemical physics #Chemistry #Computational chemistry #Density functional theory #Dopant #Doping #Materials science #Molecule #Organic chemistry #Phase (matter) #Rutile #TiO2 Photocatalysis and Solar Cells

paper · doi:10.1007/s00466-012-0728-4

openalex publication_date 2012/05/22 · crossref created 2012/05/22 · crossref issued 2012/05/24 · crossref published 2012/05/24 · crossref published-online 2012/05/24 · crossref published-print 2012/08/01 · crossref deposited 2019/06/28 · openalex created_date 2025/10/10 · crossref indexed 2026/07/25 · openalex updated_date 2026/07/30

Citations

• An all-electron numerical method for solving the local density functional for polyatomic molecules
• The effects of firing conditions on the properties of electrophoretically deposited titanium dioxide films on graphite substrates
• Electronic band structure of titanium dioxide
• Special points for Brillouin-zone integrations
• Morphology and photocatalytic activity of highly oriented mixed phase titanium dioxide thin films
• Hydrogen multicentre bonds
• Density-functional thermochemistry. III. The role of exact exchange
• Self-Consistent Equations Including Exchange and Correlation Effects

Cited by

• Hybrid cluster-expansion and density-functional-theory approach for optical absorption in TiO₂
• Density functional theory [wikipedia]