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

Journal of Molecular Structure: THEOCHEM

Volumn 530, Issue 1-2, 2000, Pages 209-216

  Li, Jun Qian ^a,b   Zhang, Yong Fan ^a,b   Xiang, Sheng Chang ^a,b   Chiu, Ying Nan ^c  

^a FUZHOU UNIVERSITY   (China)

^b FUJIAN INSTITUTE OF RESEARCH ON THE STRUCTURE OF MATTER   (China)

^c CATHOLIC UNIVERSITY OF AMERICA   (United States)

Author keywords

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

Indexed keywords

CARBON; METAL COMPLEX; NITROGEN; OXYGEN; TITANIUM DERIVATIVE;

ARTICLE; CRYSTAL STRUCTURE; ELASTICITY; ENERGY; INTERMETHOD COMPARISON; SPECTROSCOPY; STRUCTURE ANALYSIS;

EID: 0034684003     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(00)00337-7     Document Type: Article

References (30)