IFLP 13074
INSTITUTO DE FISICA LA PLATA
Unidad Ejecutora - UE
congresos y reuniones científicas
Título:
Magnetic solution in Ta-doped monoclinic HfO2
Autor/es:
M. TAYLOR; R. E. ALONSO; L. ERRICO; A. LÓPEZ GARCÍA; A. SVANE; N. E. CHRISTENSEN
Lugar:
La Plata, Argentina
Reunión:
Workshop; III Workshop on Novel Methods for Electronic Structure Calculations; 2009
Institución organizadora:
Universidad Nacional de La Plata
Resumen:
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Previous studies of the electronic
and structural properties of pure and Ta-doped monoclinic HfO2 have
been done by means of ab initio density
functional calculations and resulted in good agreement with experimental
results concerning the Electrical Field Gradient (EFG). Nevertheless, the
results of different experiments suggest that, besides the most populated site
for the Ta-probe atom used in Perturbed Angular Correlation (PAC) spectroscopy,
there should be other low populated sites which in general are not extensively
analyzed. In this work, we study different charge estates for the
impurity-probe atom leading to different solutions to the electronic wave
function. Between these, the neutral cell calculation results in a static EFG
compatible with the low populated site mentioned above. This solution results
in a magnetic cell with a magnetic moment close to 1 Bohr magneton.
