Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Study of solid oxide systems from first principles calculations: energetics and magnetic properties of native defects and dopants in ZrO2 and MgO
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
2009 (English)Licentiate thesis, comprehensive summary (Other academic)
Place, publisher, year, edition, pages
Stockholm: KTH , 2009. , v, 33 p.
Series
KTH/MSE--09/02
Identifiers
URN: urn:nbn:se:kth:diva-10168ISBN: 978-91-7415-202-9 (print)OAI: oai:DiVA.org:kth-10168DiVA: diva2:209823
Presentation
2009-02-23, Rum K408, KTH, Brinellvägen 23, Stockholm, 13:15 (English)
Supervisors
Note
QC 20101108Available from: 2009-03-27 Created: 2009-03-27 Last updated: 2010-11-08Bibliographically approved
List of papers
1. Energetics of Al doping and intrinsic defects in monoclinic and cubic zirconia: First-principles calculations
Open this publication in new window or tab >>Energetics of Al doping and intrinsic defects in monoclinic and cubic zirconia: First-principles calculations
2009 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 80, no 11, 115208- p.Article in journal (Refereed) Published
Abstract [en]

First-principles theory within the supercell approach has been employed to investigate Al doping and intrinsic defects in monoclinic and cubic zirconia. The effect of oxygen chemical potential and Fermi level on the formation energy and on the defect concentration have been taken into account. The formation of oxygen vacancies is found to be energetically more favorable in the cubic than in the monoclinic phase under the same oxygen chemical potential and Fermi energy. In both phases, substitutional Al decays from neutral charge state into the charge state -1, with the transition energy just above to the top of the valence band. Our findings indicate that by confining the Fermi energy to the region between the middle of the band gap and the bottom of the conduction band, high Al solubility could be achieved, although formation of Al is likely followed by the formation of interstitial oxygen. Furthermore, the concentration of Al with charge state -1 along with the equilibrium Fermi energy have been calculated in a self-consistent procedure. Here, the possible compensating defects with the relevant charge states have been considered. The obtained concentrations of Al and oxygen vacancies follow the experimental trend but underestimates experimental data. When the formation of defect clusters, composed by two substitutional Al and one oxygen vacancy, are considered, good quantitative agreement with experimental values of both Al and oxygen vacancy concentration is achieved. The results suggest that defect clusters will be formed as a result of Al doping in cubic phase of ZrO2, whereas the concentration of defect clusters is negligible in the monoclinic phase, both in accordance with experiment.

Keyword
GENERALIZED GRADIENT APPROXIMATION, SYSTEM, ZRO2, ZRO2-AL2O3, DEPOSITION
National Category
Materials Engineering
Identifiers
urn:nbn:se:kth:diva-10160 (URN)10.1103/PhysRevB.80.115208 (DOI)000270383200066 ()2-s2.0-70350584532 (Scopus ID)
Note
QC 20100913. Uppdaterad från Submitted till Published (20100913)Available from: 2009-03-27 Created: 2009-03-27 Last updated: 2011-02-01Bibliographically approved
2. Structure and electronic properties of Al-doped zirconia polymorphs from first principles
Open this publication in new window or tab >>Structure and electronic properties of Al-doped zirconia polymorphs from first principles
(English)Manuscript (Other academic)
National Category
Materials Engineering
Identifiers
urn:nbn:se:kth:diva-10161 (URN)
Note
QC 20101103Available from: 2009-03-27 Created: 2009-03-27 Last updated: 2010-11-03Bibliographically approved
3. Unusual ferromagnetism above room temperature in undoped thin films and nanoparticles of MgO
Open this publication in new window or tab >>Unusual ferromagnetism above room temperature in undoped thin films and nanoparticles of MgO
Show others...
(English)Manuscript (Other academic)
National Category
Engineering and Technology
Identifiers
urn:nbn:se:kth:diva-10162 (URN)
Note
QC 20101108Available from: 2009-03-27 Created: 2009-03-27 Last updated: 2010-11-08Bibliographically approved
4. First-principles investigation of magnetic properties of V-doped MgO: bulk and (001) surface
Open this publication in new window or tab >>First-principles investigation of magnetic properties of V-doped MgO: bulk and (001) surface
Show others...
(English)Manuscript (Other academic)
National Category
Engineering and Technology
Identifiers
urn:nbn:se:kth:diva-10164 (URN)
Note
QC 20101108Available from: 2009-03-27 Created: 2009-03-27 Last updated: 2010-11-08Bibliographically approved

Open Access in DiVA

No full text

Search in DiVA

By author/editor
Århammar, Cecilia
By organisation
Materials Science and Engineering

Search outside of DiVA

GoogleGoogle Scholar

isbn
urn-nbn

Altmetric score

isbn
urn-nbn
Total: 253 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf