TY - JOUR
T1 - Electron energy-loss near-edge shape as a probe to investigate the stabilization of yttria-stabilized zirconia
AU - Ostanin, S.
AU - Craven, A.J.
AU - McComb, D.W.
AU - Vlachos, D.
AU - Alavi, A.
AU - Finnis, M.W.
AU - Paxton, Anthony
PY - 2002/6/1
Y1 - 2002/6/1
N2 - The electron energy-loss near-edge structure (ELNES) at the O K edge has been studied in yttria-stabilized zirconia (YSZ). The electronic structure of YSZ for compositions between 3 and 15 mol % Y2O3 has been computed using a pseudopotential-based technique to calculate the local relaxations near the O vacancies. The results showed phase transition from the tetragonal to cubic YSZ at 10 mol % of Y2O3, reproducing experimental observations. Using the relaxed defect geometry, calculation of the ELNES was carried out using the full-potential linear muffin-tin orbital method. The results show very good agreement with the experimental O K-edge signal, demonstrating the power of using ELNES to probe the stabilization mechanism in doped metal oxides.
AB - The electron energy-loss near-edge structure (ELNES) at the O K edge has been studied in yttria-stabilized zirconia (YSZ). The electronic structure of YSZ for compositions between 3 and 15 mol % Y2O3 has been computed using a pseudopotential-based technique to calculate the local relaxations near the O vacancies. The results showed phase transition from the tetragonal to cubic YSZ at 10 mol % of Y2O3, reproducing experimental observations. Using the relaxed defect geometry, calculation of the ELNES was carried out using the full-potential linear muffin-tin orbital method. The results show very good agreement with the experimental O K-edge signal, demonstrating the power of using ELNES to probe the stabilization mechanism in doped metal oxides.
UR - http://www.scopus.com/inward/record.url?scp=0036612893&partnerID=8YFLogxK
U2 - 10.1103/PhysRevB.65.224109
DO - 10.1103/PhysRevB.65.224109
M3 - Article
SN - 0163-1829
VL - 65
SP - 224109
JO - Physical Review B (Condensed Matter)
JF - Physical Review B (Condensed Matter)
IS - 22
M1 - 224109
ER -