Abstract

MENDOZA ESTRADA, Víctor; CASTANO GONZALEZ, Edgar; GONZALEZ GARCIA, Álvaro  and  GONZALEZ HERNANDEZ, Rafael. Exchange and correlation effects on the structural and electronic properties of TiO ₂ on the rutile phase. Ciencia en Desarrollo [online]. 2017, vol.8, n.1, pp.161-168. ISSN 0121-7488.

In this work, we study the structural and electronic properties of TiO2 in the rutile phase based on first principles calculations. The electronic exchange and correlation effects were studied using functionals in the local density approximation (LDA), the generalized gradient approximation (GGA) by Perdew-Burke-Ernzerhof (PBE), Perdew-Burke-Ernzerhof revised for solids (PBEsol), Perdew-Wang 91 (PW91) and revised Perdew-Burke-Ernzerhof (rPBE), and the meta-generalized gradient approximation (meta-GGA) by Tao-Perdew-Staroverov-Scuseria (TPSS) and revised-TPSS (RTPSS) in the frame of the Density Functional Theory (DFT). We found that the PBEsol functional provides better results for the lattice parameter values (a y c) and the equatorial and axial lengths (d eq and d ax ); while for the cohesion energy (E coh ), volumetric module (B0) and angles (2θ y α) the PBE, rPBE and TPSS functionals respectively, are closer to the experimental values. It is confirmed that the TiO2 presents properties of direct semiconductor in Ґ - Ґ.

Keywords : First principles calculations; DFT; GGA; meta-GGA; rutile.

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