Get 20M+ Full-Text Papers For Less Than $1.50/day. Start a 14-Day Trial for You or Your Team.

Learn More →

A density functional study on the electronic structures of TiN solid

A density functional study on the electronic structures of TiN solid The electronic structures of TIN bulk have been studied by using different theoretical formalisms, and the DFT method, especially the BLYP method can produce reasonable results. The band structure of TIN(00l) surface is also investigated and two σ type surface states are presented in our results. The state located at 2.9 eV below EF in angle resolved photoemission in (ARPES) is well reproduced in this work, which consists essentially of 2pz orbital of surface N atom. Another surface state is associated with the bands originated from 3d orbital of surface Ti atom. Furthermore, the elastic constants of TiN are also calculated by using BLYP method. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Chinese Journal of Chemistry Wiley

A density functional study on the electronic structures of TiN solid

Loading next page...
 
/lp/wiley/a-density-functional-study-on-the-electronic-structures-of-tin-solid-nPVIoN2bso

References (23)

Publisher
Wiley
Copyright
Copyright © 2000 Wiley Subscription Services, Inc., A Wiley Company
ISSN
1001-604X
eISSN
1614-7065
DOI
10.1002/cjoc.20000180306
Publisher site
See Article on Publisher Site

Abstract

The electronic structures of TIN bulk have been studied by using different theoretical formalisms, and the DFT method, especially the BLYP method can produce reasonable results. The band structure of TIN(00l) surface is also investigated and two σ type surface states are presented in our results. The state located at 2.9 eV below EF in angle resolved photoemission in (ARPES) is well reproduced in this work, which consists essentially of 2pz orbital of surface N atom. Another surface state is associated with the bands originated from 3d orbital of surface Ti atom. Furthermore, the elastic constants of TiN are also calculated by using BLYP method.

Journal

Chinese Journal of ChemistryWiley

Published: May 1, 2000

Keywords: ; ; ; ; ;

There are no references for this article.