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

被引：49

作者：

Graciani, Jesus ^{[1
]}

Hamad, Said ^{[2
,3
]}

Fdez Sanz, Javier ^{[1
]}

机构：

[1] Univ Seville, Fac Quim, Dept Quim Fis, E-41012 Seville, Spain

[2] Univ Seville, CSIC, Inst Ciencia Mat Sevilla, Seville 41092, Spain

[3] Univ Pablo de Olavide, Dept Phys Chem & Nat Syst, Seville 41013, Spain

来源：

PHYSICAL REVIEW B | 2009年 / 80卷 / 18期

关键词：

ab initio calculations; crystal structure; density functional theory; elastic moduli; energy gap; titanium compounds; IMMERSION ION-IMPLANTATION; THIN-FILMS; VAPOR-DEPOSITION; DIFFUSION-BARRIERS; CATALYTIC-ACTIVITY; ORDERED STRUCTURE; CO OXIDATION; SUPPORTED AU; TIN FILMS; NITRIDE;

D O I：

10.1103/PhysRevB.80.184112

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The stability and structural properties of titanium oxynitrides, TiN1-xOx, 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.

引用

页数：10

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