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Electronic structure and magnetic properties of monoclinic β-Cu2V2O7: A GGA+U study

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Title: Electronic structure and magnetic properties of monoclinic β-Cu2V2O7: A GGA+U study
Authors: Yashima, Masatomo Browse this author
Suzuki, Ryosuke O. Browse this author →KAKEN DB
Issue Date: 15-Mar-2009
Publisher: American Physical Society
Journal Title: Physical Review B
Volume: 79
Issue: 12
Start Page: 125201
Publisher DOI: 10.1103/PhysRevB.79.125201
Abstract: A first-principles study on monoclinic C2/c copper pyrovanadate β-Cu2V2O7 has been performed using the generalized gradient approximation (GGA) and GGA+U method. The optimized unit-cell parameters and atomic coordinates of β-Cu2V2O7 agree well with experimental data. The optimized crystal structure of β-Cu2V2O7 indicates the existence of one-dimensional -Cu-Cu-Cu-Cu- chains. The electronic structure and magnetic properties were evaluated by the GGA+U calculations, which indicate that the β-Cu2V2O7 is a semiconducting antiferromagnetic material with an indirect band gap and local magnetic moment per Cu atom of 0.73μB. The intrachain exchanges for short and long Cu-Cu couples are estimated to be 6.4 and 4.1 meV, respectively, while the calculated interchain exchange (2.1 meV) is smaller, which indicate the one-dimensional character. The top of the valence band is composed of V 3d, O 2p, and Cu 3d electrons while the bottom of the conduction band is primarily composed of Cu 3d electrons. Valence electron-density distribution map indicates the V-O and Cu-O covalent bonds. Calculated partial electronic density of states strongly suggests that the V-O and Cu-O covalent bonds are mainly attributed to the overlaps of V 3d and O 2p atomic orbitals and of Cu 3d and O 2p, respectively.
Rights: © 2009 The American Physical Society
Type: article
Appears in Collections:工学院・工学研究院 (Graduate School of Engineering / Faculty of Engineering) > 雑誌発表論文等 (Peer-reviewed Journal Articles, etc)

Submitter: 鈴木 亮輔

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