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Displaying 7 results.

- Journal article
Density-functional perturbational theory for dielectric tensors in the ultrasoft pseudopotential scheme
Umari, P Gonze, Xavier[UCL] Pasquarello, A (2004) Physical review. B, Condensed matter and materials physics — Vol. 69, no. 23, p. 235102:1-11 (2004)
- Journal article
First-principles investigation of high-kappa dielectrics: Comparison between the silicates and oxides of hafnium and zirconium
Rignanese, Gian-Marco[UCL] Gonze, Xavier[UCL] Jun, G Cho, KJ Pasquarello, A (2004) Physical review. B, Condensed matter and materials physics — Vol. 69, no. 18 (2004)
- Journal article
First-principles study of dynamical and dielectric properties of tetragonal zirconia
Rignanese, Gian-Marco[UCL] Detraux, F Gonze, Xavier[UCL] Pasquarello, A (2001) Physical Review B — Vol. 64, no. 13, p. 134301 (2001)
- Journal article
Concentration of small ring structures in vitreous silica from a first-principles analysis of the Raman spectrum
Umari, P Gonze, Xavier[UCL] Pasquarello, A (2003) Physical Review Letters — Vol. 90, no. 2, p. 027401:1-4 (2003)
- Journal article
Nitrogen incorporation at Si(001)-SiO2 interfaces: Relation between N 1s core-level shifts and microscopic structure
Rignanese, Gian-Marco[UCL] Pasquarello, A Charlier, Jean-Christophe[UCL] Gonze, Xavier[UCL] Car, R (1997) Physical Review Letters — Vol. 79, no. 25, p. 5174-5177 (1997)
- Journal article
First-principles study of structural, electronic, dynamical, and dielectric properties of zircon
Rignanese, Gian-Marco[UCL] Gonze, Xavier[UCL] Pasquarello, A (2001) Physical Review B — Vol. 63, no. 10, p. 104305 (2001)
- Journal article
Titanium oxides and silicates as high-kappa dielectrics: A first-principles investigation
Rignanese, Gian-Marco[UCL] Rocquefelte, X Gonze, Xavier[UCL] Pasquarello, A (2005) International Journal of Quantum Chemistry — Vol. 101, no. 6, p. 793-801 (2005)