Please use this identifier to cite or link to this item: http://hdl.handle.net/10397/11089
Title: Vacancy and Oxygen Substitution for Nitrogen-Induced Structural Stability of Ta2N3
Authors: Du, XP
Wang, YX
Lo, VC
Issue Date: 2011
Source: Journal of physical chemistry C, 2011, v. 115, no. 7, p. 3129-3135
Abstract: First-principles calculations were carried out to investigate the structural stability of synthesized orthorhombic Ta2N3. It is found that the stoichiometric orthorhombic Ta2N3 is unstable below 20 GPa. However, it can be stabilized by a small amount of nitrogen vacancies or oxygen substitution into nitrogen sites. The calculated electron localization function indicates that both the formation of nitrogen vacancy and the substitution of oxygen atom can enhance the Ta-N bonding, which is essential for the structural stability. Furthermore, both oxygen substitution and nitrogen vacancy plays a similar role in stabilizing the orthorhombic lattice of Ta2N3. The results of our calculations show that nitrogen vacancies or oxygen substitution into nitrogen sites can alter the charge distribution over the unit cell, which leads to a new arrangement of atoms and enhanced Ta-N bonds.
Publisher: American Chemical Society
Journal: Journal of physical chemistry C 
ISSN: 1932-7447
EISSN: 1932-7455
DOI: 10.1021/jp110919w
Appears in Collections:Journal/Magazine Article

Access
View full-text via PolyU eLinks SFX Query
Show full item record

SCOPUSTM   
Citations

11
Last Week
0
Last month
0
Citations as of Feb 15, 2020

WEB OF SCIENCETM
Citations

11
Last Week
0
Last month
0
Citations as of Sep 27, 2020

Page view(s)

151
Last Week
6
Last month
Citations as of Sep 23, 2020

Google ScholarTM

Check

Altmetric


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.