Open AccessFirst-principles calculations on the mercury vacancy in Hg050.5 Cd050.5Te
Author(s) -
Limei Sun,
Xiaoshuang Chen,
Zhou Xiao-Hao,
Youwen Sun,
Quan Zhi-Jue,
Lu Wei
Publication year - 2005
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.54.1756
Subject(s) - vacancy defect , dangling bond , density functional theory , materials science , condensed matter physics , density of states , band gap , mercury (programming language) , charge density , molecular physics , computational chemistry , physics , chemistry , silicon , quantum mechanics , metallurgy , computer science , programming language
Using the density-functional theory within the full-potential linear augmented plane wave method, we have calculated the influence of the mercury vacancy on the bonding mechanism and the relaxation effects in the Hg050.5Cd 050.5Te (MCT) alloy. The bonding charge density and charge transf er gave the explanation for the relaxation results. The results of density of st ates revealed that the re-coupling of the dangling bond of the nearest neighbor (NN) of the vacancy make the NN Te 5s state energy level shift up. The reasons for the energy level shift were discussed with the Te s-state bonding charge density. The results of the partial density of state at the band edge reveal that the mercury vacancy will narrow the band gap of the MCT materials.