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First‐principles investigation of A‐B intersite charge transfer and correlated electrical and magnetic properties in BiCu 3 Fe 4 O 12
Author(s) -
Li Hongping,
Lv Shuhui,
Liu Xiaojuan,
Meng Jian
Publication year - 2011
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.21704
Subject(s) - ferrimagnetism , wien2k , antiferromagnetism , atomic orbital , chemistry , charge (physics) , condensed matter physics , valence (chemistry) , orbital hybridisation , paramagnetism , coupling (piping) , materials science , electronic structure , magnetization , computational chemistry , valence bond theory , physics , electron , magnetic field , organic chemistry , local density approximation , quantum mechanics , metallurgy
First‐principles calculations using the augmented plane wave plus local orbitals method, as implemented in the WIEN2K code, have been carried out to study the A‐B intersite charge transfer and the correlated electrical and magnetic properties of the perovskite BiCu 3 Fe 4 O 12 , especially as regards the charge transfer. The results indicate that the charge transfer between A‐site Cu and B‐site Fe is by way of O 2 p orbitals, and during this process orbital hybridization plays an important role. More importantly, the charge transfer is of 3 d 9 + 4 d 5 L 0.75 →3 d 9 L + 4 d 5 type (here L denotes an oxygen hole or a ligand hole). During this process, the magnetic interaction experiences a transition from Cu‐Fe ferrimagnetic coupling to G‐type antiferromagnetic coupling within B‐site Fe with paramagnetic Cu 3+ . As to electrical property, it undergoes a metal to insulator transition. All our calculated results are consistent with the available experimental results. © 2010 Wiley Periodicals, Inc. J Comput Chem, 2011