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Study of solid oxide systems from first principles calculations: energetics and magnetic properties of native defects and dopants in ZrO2 and MgO
KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap.
2009 (engelsk)Licentiatavhandling, med artikler (Annet vitenskapelig)
sted, utgiver, år, opplag, sider
Stockholm: KTH , 2009. , s. v, 33
Serie
KTH/MSE--09/02
Identifikatorer
URN: urn:nbn:se:kth:diva-10168ISBN: 978-91-7415-202-9 (tryckt)OAI: oai:DiVA.org:kth-10168DiVA, id: diva2:209823
Presentation
2009-02-23, Rum K408, KTH, Brinellvägen 23, Stockholm, 13:15 (engelsk)
Veileder
Merknad
QC 20101108Tilgjengelig fra: 2009-03-27 Laget: 2009-03-27 Sist oppdatert: 2010-11-08bibliografisk kontrollert
Delarbeid
1. Energetics of Al doping and intrinsic defects in monoclinic and cubic zirconia: First-principles calculations
Åpne denne publikasjonen i ny fane eller vindu >>Energetics of Al doping and intrinsic defects in monoclinic and cubic zirconia: First-principles calculations
2009 (engelsk)Inngår i: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 80, nr 11, s. 115208-Artikkel i tidsskrift (Fagfellevurdert) 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.

Emneord
GENERALIZED GRADIENT APPROXIMATION, SYSTEM, ZRO2, ZRO2-AL2O3, DEPOSITION
HSV kategori
Identifikatorer
urn:nbn:se:kth:diva-10160 (URN)10.1103/PhysRevB.80.115208 (DOI)000270383200066 ()2-s2.0-70350584532 (Scopus ID)
Merknad
QC 20100913. Uppdaterad från Submitted till Published (20100913)Tilgjengelig fra: 2009-03-27 Laget: 2009-03-27 Sist oppdatert: 2017-12-13bibliografisk kontrollert
2. Structure and electronic properties of Al-doped zirconia polymorphs from first principles
Åpne denne publikasjonen i ny fane eller vindu >>Structure and electronic properties of Al-doped zirconia polymorphs from first principles
(engelsk)Manuskript (Annet vitenskapelig)
HSV kategori
Identifikatorer
urn:nbn:se:kth:diva-10161 (URN)
Merknad
QC 20101103Tilgjengelig fra: 2009-03-27 Laget: 2009-03-27 Sist oppdatert: 2010-11-03bibliografisk kontrollert
3. Unusual ferromagnetism above room temperature in undoped thin films and nanoparticles of MgO
Åpne denne publikasjonen i ny fane eller vindu >>Unusual ferromagnetism above room temperature in undoped thin films and nanoparticles of MgO
Vise andre…
(engelsk)Manuskript (Annet vitenskapelig)
HSV kategori
Identifikatorer
urn:nbn:se:kth:diva-10162 (URN)
Merknad
QC 20101108Tilgjengelig fra: 2009-03-27 Laget: 2009-03-27 Sist oppdatert: 2010-11-08bibliografisk kontrollert
4. First-principles investigation of magnetic properties of V-doped MgO: bulk and (001) surface
Åpne denne publikasjonen i ny fane eller vindu >>First-principles investigation of magnetic properties of V-doped MgO: bulk and (001) surface
Vise andre…
(engelsk)Manuskript (Annet vitenskapelig)
HSV kategori
Identifikatorer
urn:nbn:se:kth:diva-10164 (URN)
Merknad
QC 20101108Tilgjengelig fra: 2009-03-27 Laget: 2009-03-27 Sist oppdatert: 2010-11-08bibliografisk kontrollert

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