Open AccessFirst-principle study on the electronic structures of intercalation compound Ag1/4TiSe2
Author(s) -
Qi Song,
YanFeng Wang,
Song Qing-Long,
Kang Jian-Hai,
Chung-Han Yong
Publication year - 2008
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.57.7827
Subject(s) - pseudopotential , density functional theory , materials science , electronic structure , intercalation (chemistry) , condensed matter physics , electronic band structure , semimetal , plane wave , lattice (music) , band gap , computation , local density approximation , density of states , computational chemistry , physics , chemistry , quantum mechanics , computer science , acoustics , algorithm
Geometry optimization and total energy computation of Ag1/4TiSe2 and TiSe2 have been completed by means of plane wave pseudopotential method based on the local density approximation to density functional theory. The calculated lattice parameters accords with the experimental results reported and the negative formation energy shows the stability of ordered Ag1/4TiSe2 system. The atomic populationsbond lengthsband structure and density of states indicate thatAg atoms are bonded with stronger ionicity in Ag1/4TiSe2 than in TiSe2. The intercalation of Ag makes TiSe2 with semimetal property change into Ag1/4TiSe2 with metal property and the conductivity is remarkably improved.