Changing the physical and chemical properties of titanium oxynitrides TiN{sub 1-x}O{sub x} by changing the composition
- Departamento de Quimica Fisica, Facultad de Quimica, Universidad de Sevilla, E-41012 Sevilla (Spain)
- Instituto de Ciencia de Materiales de Sevilla, CSIC-Universidad de Sevilla, Avda. Americo Vespucio 49, 41092 Sevilla (Spain)
The stability and structural properties of titanium oxynitrides, TiN{sub 1-x}O{sub x}, 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 {alpha}-TiO arrangement. For the NaCl-type structure the cell volume increases with x while it decreases with x for the {alpha}-TiO structure. The bulk moduli are always much larger for NaCl-type structures than for {alpha}-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 {alpha}-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 {alpha}-TiO), both the band gap and the ionic character increase with the O concentration.
- OSTI ID:
- 21287105
- Journal Information:
- Physical Review. B, Condensed Matter and Materials Physics, Vol. 80, Issue 18; Other Information: DOI: 10.1103/PhysRevB.80.184112; (c) 2009 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA); ISSN 1098-0121
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
CHEMICAL PROPERTIES
CRYSTAL STRUCTURE
DENSITY FUNCTIONAL METHOD
ELECTRONIC STRUCTURE
ENERGY GAP
NITROGEN COMPOUNDS
OXYGEN COMPOUNDS
PERIODICITY
PHYSICAL PROPERTIES
PRESSURE RANGE GIGA PA
SIMULATION
SODIUM CHLORIDES
STABILITY
TIN
TITANIUM
TITANIUM COMPOUNDS
TITANIUM NITRIDES
TITANIUM OXIDES