A density functional study on the electronic structures of TiX (X = C, N, O). Part I. The electronic structures and bonding properties of TiN bulk and (001) surface - Details

author：

Li, J.-Q. (Li, J.-Q..) ^[1] | Zhang, Y.-F. (Zhang, Y.-F..) ^[2] | Xiang, S.-C. (Xiang, S.-C..) ^[3] | Chiu, Y.-N. (Chiu, Y.-N..) ^[4]

Indexed by：

Scopus

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(001)　surface　is　also　investigated　and　two　σ-type　surface　states　are　presented　in　our　results.　The　state　located　at　2.9　eV　below　E(F)　in　ARPES　is　well　reproduced　in　this　work,　which　consists　essentially　of　2p3　orbital　of　surface　N　atom.　Another　surface　state　is　associated　with　the　bands　that　originate　from　3d　orbitals　of　surface　Ti　atom.　Furthermore,　we　also　calculate　the　elastic　constants　of　TiN　by　using　the　BLYP　method.　(C)　2000　Elsevier　Science　B.V.

Keyword：

Band structure; Density functional theory; Density of state (DOS); Elastic constants; Surface states; Transition metal mononitrides

Community：

[ 1 ] [Li, J.-Q.]Department of Chemistry, Fuzhou University, Fuzhou, Fujian 350002, China
[ 2 ] [Li, J.-Q.]State Key Laboratory of Structural Chemistry, Fuzhou 350002, China
[ 3 ] [Zhang, Y.-F.]Department of Chemistry, Fuzhou University, Fuzhou, Fujian 350002, China
[ 4 ] [Zhang, Y.-F.]State Key Laboratory of Structural Chemistry, Fuzhou 350002, China
[ 5 ] [Xiang, S.-C.]Department of Chemistry, Fuzhou University, Fuzhou, Fujian 350002, China
[ 6 ] [Xiang, S.-C.]State Key Laboratory of Structural Chemistry, Fuzhou 350002, China
[ 7 ] [Chiu, Y.-N.]Department of Chemistry, Catholic University, Washington, DC 20064, United States

Reprint 's Address：

Email：

quant@fzu.edu.cn

Show more details

Related Keywords：

Source ：

Journal of Molecular Structure: THEOCHEM

ISSN： 0166-1280

Year： 2000

Issue： 1-2

Volume： 530

Page： 209-216

0 . 9 6 1

JCR@2000

1 . 3 7 1

JCR@2012

JCR Journal Grade：3

Cited Count：

WoS CC Cited Count：

SCOPUS Cited Count： 21

ESI Highly Cited Papers on the List： 0 Unfold All

WanFang Cited Count：

Chinese Cited Count：

30 Days PV： 0

Affiliated Colleges：

Get Fulltext

DOI Library Discovery Baidu Scholar Search SCOPUS

Type
Departments

All Years Choose Year From to