title: First-principles investigation of A-B intersite charge transfer and correlated electrical and magnetic properties in BiCu3Fe4O12.
abstract: 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 2p orbitals, and during this process orbital hybridization plays an important role. More importantly, the charge transfer is of 3d(9) + 4d(5)L(0.75) →3d(9)L + 4d(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.
authors.affiliation: State Key Laboratory of Rare Earth Resources Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun, People's Republic of China.
authors.forename: Hongping
authors.initials: H
authors.lastname: Li
authors.forename: Shuhui
authors.initials: S
authors.lastname: Lv
authors.forename: Xiaojuan
authors.initials: X
authors.lastname: Liu
authors.forename: Jian
authors.initials: J
authors.lastname: Meng
mesh_terms: D001729:Bismuth / Q000737:chemistry*; D003300:Copper / Q000737:chemistry*; D004560:Electricity; D004583:Electrons; D007501:Iron / Q000737:chemistry*; D008280:Magnetics; D010100:Oxygen / Q000737:chemistry*; D011789:Quantum Theory
chemical_list: D003300:Copper; D007501:Iron; D010100:Oxygen; D001729:Bismuth