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Changing the physical and chemical properties of titanium oxynitrides TiN1-x Ox by changing the composition

Opened Access Changing the physical and chemical properties of titanium oxynitrides TiN1-x Ox by changing the composition

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Autor: Graciani Alonso, Jesús
Hamad, Said
Fernández Sanz, Javier
Departamento: Universidad de Sevilla. Departamento de Química Física
Fecha: 2009
Publicado en: Physical Review B - Condensed Matter and Materials Physics, 80 (18), 184112-.
Tipo de documento: Artículo
Resumen: The stability and structural properties of titanium oxynitrides, TiN1-x Ox, of different compositions are theoretically analyzed by means of first-principles periodic density-functional calculations. We show that at x=0.55-0.6 there is a change in the preferred structure from that of NaCl type to the α-TiO arrangement. For the NaCl-type structure the cell volume increases with x while it decreases with x for the α-TiO structure. The bulk moduli are always much larger for NaCl-type structures than for α-TiO and they decrease as the amount of O increases, moving from 280 GPa for TiN to 226 GPa for TiO (NaCl-type structure) or 197 GPa for α-TiO. Changes in the electronic structure with the composition are also considered. In general we found that in the two types of structure (NaCl and α-TiO), both the band gap and the ionic character increase with the O concentration.
Cita: Graciani Alonso, J., Hamad, S. y Fernández Sanz, J. (2009). Changing the physical and chemical properties of titanium oxynitrides TiN1-x Ox by changing the composition. Physical Review B - Condensed Matter and Materials Physics, 80 (18), 184112-.
Tamaño: 387.6Kb
Formato: PDF

URI: http://hdl.handle.net/11441/58662

DOI: http://dx.doi.org/10.1103/PhysRevB.80.184112

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