date: 2022-03-29T12:20:50Z
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pdf:docinfo:title: X-ray Absorption Near-Edge Structure (XANES) at the O K-Edge of Bulk Co3O4: Experimental and Theoretical Studies
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subject: We combine theoretical and experimental X-ray absorption near-edge spectroscopy (XANES) to probe the local environment around cationic sites of bulk spinel cobalt tetraoxide (Co3O4). Specifically, we analyse the oxygen K-edge spectrum. We find an excellent agreement between our calculated spectra based on the density functional theory and the projector augmented wave method, previous calculations as well as with the experiment. The oxygen K-edge spectrum shows a strong pre-edge peak which can be ascribed to dipole transitions from O 1s to O 2p states hybridized with the unoccupied 3d states of cobalt atoms. Also, since Co3O4 contains two types of Co atoms, i.e., Co3+ and Co2+, we find that contribution of Co2+ ions to the pre-edge peak is solely due to single spin-polarized t2g orbitals (dxz, dyz, and dxy) while that of Co3+ ions is due to spin-up and spin-down polarized eg orbitals (dx2-y2 and dz2). Furthermore, we deduce the magnetic moments on the Co3+ and Co2+ to be zero and 3.00 B respectively. This is consistent with an earlier experimental study which found that the magnetic structure of Co3O4 consists of antiferromagnetically ordered Co2+ spins, each of which is surrounded by four nearest neighbours of oppositely directed spins.
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dc:title: X-ray Absorption Near-Edge Structure (XANES) at the O K-Edge of Bulk Co3O4: Experimental and Theoretical Studies
modified: 2022-03-29T12:20:50Z
cp:subject: We combine theoretical and experimental X-ray absorption near-edge spectroscopy (XANES) to probe the local environment around cationic sites of bulk spinel cobalt tetraoxide (Co3O4). Specifically, we analyse the oxygen K-edge spectrum. We find an excellent agreement between our calculated spectra based on the density functional theory and the projector augmented wave method, previous calculations as well as with the experiment. The oxygen K-edge spectrum shows a strong pre-edge peak which can be ascribed to dipole transitions from O 1s to O 2p states hybridized with the unoccupied 3d states of cobalt atoms. Also, since Co3O4 contains two types of Co atoms, i.e., Co3+ and Co2+, we find that contribution of Co2+ ions to the pre-edge peak is solely due to single spin-polarized t2g orbitals (dxz, dyz, and dxy) while that of Co3+ ions is due to spin-up and spin-down polarized eg orbitals (dx2-y2 and dz2). Furthermore, we deduce the magnetic moments on the Co3+ and Co2+ to be zero and 3.00 B respectively. This is consistent with an earlier experimental study which found that the magnetic structure of Co3O4 consists of antiferromagnetically ordered Co2+ spins, each of which is surrounded by four nearest neighbours of oppositely directed spins.
pdf:docinfo:subject: We combine theoretical and experimental X-ray absorption near-edge spectroscopy (XANES) to probe the local environment around cationic sites of bulk spinel cobalt tetraoxide (Co3O4). Specifically, we analyse the oxygen K-edge spectrum. We find an excellent agreement between our calculated spectra based on the density functional theory and the projector augmented wave method, previous calculations as well as with the experiment. The oxygen K-edge spectrum shows a strong pre-edge peak which can be ascribed to dipole transitions from O 1s to O 2p states hybridized with the unoccupied 3d states of cobalt atoms. Also, since Co3O4 contains two types of Co atoms, i.e., Co3+ and Co2+, we find that contribution of Co2+ ions to the pre-edge peak is solely due to single spin-polarized t2g orbitals (dxz, dyz, and dxy) while that of Co3+ ions is due to spin-up and spin-down polarized eg orbitals (dx2-y2 and dz2). Furthermore, we deduce the magnetic moments on the Co3+ and Co2+ to be zero and 3.00 B respectively. This is consistent with an earlier experimental study which found that the magnetic structure of Co3O4 consists of antiferromagnetically ordered Co2+ spins, each of which is surrounded by four nearest neighbours of oppositely directed spins.
pdf:docinfo:creator: Stephane Kenmoe, Dick Hartmann Douma, Abdulfrafiu Tunde Raji, Bernard M'Passi-Mabiala, Thomas Götsch, Frank Girgsdies, Axel Knop-Gericke, Robert Schlögl and Eckhard Spohr
meta:author: Stephane Kenmoe, Dick Hartmann Douma, Abdulfrafiu Tunde Raji, Bernard M'Passi-Mabiala, Thomas Götsch, Frank Girgsdies, Axel Knop-Gericke, Robert Schlögl and Eckhard Spohr
meta:creation-date: 2022-03-11T03:41:00Z
created: 2022-03-11T03:41:00Z
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Creation-Date: 2022-03-11T03:41:00Z
Author: Stephane Kenmoe, Dick Hartmann Douma, Abdulfrafiu Tunde Raji, Bernard M'Passi-Mabiala, Thomas Götsch, Frank Girgsdies, Axel Knop-Gericke, Robert Schlögl and Eckhard Spohr
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dc:description: We combine theoretical and experimental X-ray absorption near-edge spectroscopy (XANES) to probe the local environment around cationic sites of bulk spinel cobalt tetraoxide (Co3O4). Specifically, we analyse the oxygen K-edge spectrum. We find an excellent agreement between our calculated spectra based on the density functional theory and the projector augmented wave method, previous calculations as well as with the experiment. The oxygen K-edge spectrum shows a strong pre-edge peak which can be ascribed to dipole transitions from O 1s to O 2p states hybridized with the unoccupied 3d states of cobalt atoms. Also, since Co3O4 contains two types of Co atoms, i.e., Co3+ and Co2+, we find that contribution of Co2+ ions to the pre-edge peak is solely due to single spin-polarized t2g orbitals (dxz, dyz, and dxy) while that of Co3+ ions is due to spin-up and spin-down polarized eg orbitals (dx2-y2 and dz2). Furthermore, we deduce the magnetic moments on the Co3+ and Co2+ to be zero and 3.00 B respectively. This is consistent with an earlier experimental study which found that the magnetic structure of Co3O4 consists of antiferromagnetically ordered Co2+ spins, each of which is surrounded by four nearest neighbours of oppositely directed spins.
Keywords: X-ray absorption; cobalt tetraoxide; density functional theory; projector augmented wave method; dipole transition; K-edge spectrum; X-ray diffraction; Quantum-ESPRESSO
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dc:creator: Stephane Kenmoe, Dick Hartmann Douma, Abdulfrafiu Tunde Raji, Bernard M'Passi-Mabiala, Thomas Götsch, Frank Girgsdies, Axel Knop-Gericke, Robert Schlögl and Eckhard Spohr
description: We combine theoretical and experimental X-ray absorption near-edge spectroscopy (XANES) to probe the local environment around cationic sites of bulk spinel cobalt tetraoxide (Co3O4). Specifically, we analyse the oxygen K-edge spectrum. We find an excellent agreement between our calculated spectra based on the density functional theory and the projector augmented wave method, previous calculations as well as with the experiment. The oxygen K-edge spectrum shows a strong pre-edge peak which can be ascribed to dipole transitions from O 1s to O 2p states hybridized with the unoccupied 3d states of cobalt atoms. Also, since Co3O4 contains two types of Co atoms, i.e., Co3+ and Co2+, we find that contribution of Co2+ ions to the pre-edge peak is solely due to single spin-polarized t2g orbitals (dxz, dyz, and dxy) while that of Co3+ ions is due to spin-up and spin-down polarized eg orbitals (dx2-y2 and dz2). Furthermore, we deduce the magnetic moments on the Co3+ and Co2+ to be zero and 3.00 B respectively. This is consistent with an earlier experimental study which found that the magnetic structure of Co3O4 consists of antiferromagnetically ordered Co2+ spins, each of which is surrounded by four nearest neighbours of oppositely directed spins.
dcterms:created: 2022-03-11T03:41:00Z
Last-Modified: 2022-03-29T12:20:50Z
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title: X-ray Absorption Near-Edge Structure (XANES) at the O K-Edge of Bulk Co3O4: Experimental and Theoretical Studies
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pdf:docinfo:keywords: X-ray absorption; cobalt tetraoxide; density functional theory; projector augmented wave method; dipole transition; K-edge spectrum; X-ray diffraction; Quantum-ESPRESSO
pdf:docinfo:modified: 2022-03-29T12:20:50Z
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creator: Stephane Kenmoe, Dick Hartmann Douma, Abdulfrafiu Tunde Raji, Bernard M'Passi-Mabiala, Thomas Götsch, Frank Girgsdies, Axel Knop-Gericke, Robert Schlögl and Eckhard Spohr
dc:subject: X-ray absorption; cobalt tetraoxide; density functional theory; projector augmented wave method; dipole transition; K-edge spectrum; X-ray diffraction; Quantum-ESPRESSO
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meta:keyword: X-ray absorption; cobalt tetraoxide; density functional theory; projector augmented wave method; dipole transition; K-edge spectrum; X-ray diffraction; Quantum-ESPRESSO
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pdf:docinfo:created: 2022-03-11T03:41:00Z