Open AccessFirst-principles investigation of charge disproportionation in HoNiO＿3 perovskite
Author(s) -
Meng Xing,
Xu Xiao-Guang,
Wei Liu,
Sun Yuan,
Gang Chen
Publication year - 2004
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.53.3873
Subject(s) - monoclinic crystal system , orthorhombic crystal system , perovskite (structure) , materials science , disproportionation , density functional theory , crystallography , charge (physics) , phase (matter) , density of states , electronic band structure , condensed matter physics , crystal structure , chemistry , physics , computational chemistry , quantum mechanics , biochemistry , catalysis
We have investigated the electronic structure of HoNiO_3 perovskit e using first principles based on the density_functional theory. A comparison of elec tron_density map between orthorhombic and monoclinic structures indicated that there is only one type of Ni^3+state in the orthorhombic_metallic phase (space group Pbnm), and there are two types of Ni^(3-δ)+ and Ni^(3+δ) + states in the monoclinic_insulating phase ( space group P2_1/n). The characteristic parameter of charge di sproportionation δis concerned with the non_bonding t_2g band of partial density of states of Ni3d electron. δis calculated to be 0. 34±0.01 based on the changes of t_2gband from orthorhombic to monoclinic phase.