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A density functional study on the electronic structures of TiN solid
Author(s) -
JunQian Li,
YongFan Zhang
Publication year - 2000
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.20000180306
Subject(s) - tin , chemistry , angle resolved photoemission spectroscopy , atom (system on chip) , surface (topology) , electronic structure , density functional theory , electronic band structure , atomic orbital , work (physics) , atomic physics , solid state , molecular physics , computational chemistry , condensed matter physics , thermodynamics , electron , quantum mechanics , physics , geometry , mathematics , organic chemistry , computer science , embedded system
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 E F in angle resolved photoemission in (ARPES) is well reproduced in this work, which consists essentially of 2p z 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.