Artículos de revistas
Electronic, vibrational and related properties of group IV metal oxides by ab initio calculations
Fecha
2008Registro en:
APPLIED SURFACE SCIENCE, v.255, n.3, p.752-754, 2008
0169-4332
10.1016/j.apsusc.2008.07.031
Autor
Alves, Horacio Wagner Leite
SILVA, C. C.
Lino, Antonio Tadeu
Borges, Pablo Damasceno
Scolfaro, Luísa Maria Ribeiro
Silva Junior, Eronides Felisberto da
Institución
Resumen
We present our theoretical results for the structural, electronic, vibrational and optical properties of MO(2) (M = Sn, Zr, Hf and Ti) obtained by first-principles calculations. Relativistic effects are demonstrated to be important for a realistic description of the detailed structure of the electronic frequency-dependent dielectric function, as well as of the carrier effective masses. Based on our results, we found that the main contribution of the high values calculated for the oxides dielectric constants arises from the vibrational properties of these oxides, and the vibrational static dielectric constant values diminish with increasing pressure. (c) 2008 Elsevier B.V. All rights reserved.