First principles study of vacancies and Al substitutional impurities in δ-TiN

The vacancies and aluminum substitutional impurities in the delta phase of titanium nitride have been studied through first principles spin polarized density functional theory calculations. Final structures and atomic charges are described and analyzed. The calculated formation energies show that N...

Full description

Saved in:
Bibliographic Details
Published in:Thin solid films 2006-12, Vol.515 (4), p.2730-2733
Main Authors: Carara, S.S., Thesing, L.A., Piquini, P.
Format: Article
Language:English
Subjects:
Condensed matter: electronic structure, electrical, magnetic, and optical properties
Electronic structure and electrical properties of surfaces, interfaces, thin films and low-dimensional structures
Electronic transport phenomena in thin films and low-dimensional structures
Exact sciences and technology
Impurities
Physics
Titanium nitride
Vacancies
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:The vacancies and aluminum substitutional impurities in the delta phase of titanium nitride have been studied through first principles spin polarized density functional theory calculations. Final structures and atomic charges are described and analyzed. The calculated formation energies show that N vacancies are probable to occur in Ti rich environments, while Ti vacancies and Al substitutional impurities appear at N rich conditions.
ISSN:0040-6090
1879-2731
DOI:10.1016/j.tsf.2006.03.028