Artículos de revistas
A DFT + U study on structural, electronic, vibrational and thermodynamic properties of TiO 2 polymorphs and hydrogen titanate: tuning the Hubbard ‘ U -term’
Fecha
2017-12-08Registro en:
German, Estefania; Faccio Sgiorovello, Ricardo Juan; Mombrú, Alvaro W; A DFT + U study on structural, electronic, vibrational and thermodynamic properties of TiO 2 polymorphs and hydrogen titanate: tuning the Hubbard ‘ U -term’; IOP Science; Journal of Physics Communications; 1; 5; 8-12-2017; 1-10; 055006
2399-6528
CONICET Digital
CONICET
Autor
German, Estefania
Faccio Sgiorovello, Ricardo Juan
Mombrú, Alvaro W
Resumen
Structural, electronic, vibrational and thermodynamic properties have been tested when Hubbard parameter U is implemented in density functional theory calculations for TiO2 polymorphs: anatase, rutile, TiO2?B and for hydrogen titanate (H2Ti3O7) bulk. Optimum U parameter values were found for each system, balancing geometric changes and electronic properties, namely, U = 4 eV for anatase and TiO2?B, U = 5 eV for rutile and hydrogen titanate. Although the addition of this parameter improves the prediction of electronic properties, with no significant structural changes, we found that it would not be adequate for predicting vibrational properties.