Artículo
Changing the physical and chemical properties of titanium oxynitrides TiN1-x Ox by changing the composition
Autor/es | Graciani Alonso, Jesús
Hamad, Said Fernández Sanz, Javier |
Departamento | Universidad de Sevilla. Departamento de Química Física |
Fecha de publicación | 2009 |
Fecha de depósito | 2017-04-26 |
Publicado en |
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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 ... 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. |
Agencias financiadoras | Ministerio de Ciencia e Innovación (MICIN). España Ministerio de Educación y Ciencia (MEC). España |
Identificador del proyecto | MAT2008-04918
CSD2008–00023 |
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-. |
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