Structural, Magnetic, and Electronic Properties of the Co-Fe-Al Oxide Spinel System: Density-Functional Theory Calculations

doi:10.1103/PhysRevB.76.165119

Title: Structural, Magnetic, and Electronic Properties of the Co-Fe-Al Oxide Spinel System: Density-Functional Theory Calculations

Full Record
Other Related Research

Authors:: Walsh, A.; Wei, S. H.; Yan, Y.; Al-Jassim, M. M.; Turner, J. A.; Woodhouse, M.; Parkinson, B. A.

Publication Date:: Mon Jan 01 00:00:00 EST 2007

Research Org.:: National Renewable Energy Lab. (NREL), Golden, CO (United States)

Sponsoring Org.:: USDOE

OSTI Identifier:: 982275

DOE Contract Number:: AC36-08GO28308

Resource Type:: Journal Article

Resource Relation:: Journal Name: Physical Review. B, Condensed Matter and Materials Physics; Journal Volume: 76; Journal Issue: 16, 2007; Related Information: Article No. 165119

Country of Publication:: United States

Language:: English

Subject:: 08 HYDROGEN; 36 MATERIALS SCIENCE; 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; Materials Science and Semiconductors; Solar Energy - Photovoltaics; Hydrogen Technologies and Systems

Citation Formats


                    Walsh, A., Wei, S. H., Yan, Y., Al-Jassim, M. M., Turner, J. A., Woodhouse, M., and Parkinson, B. A.. Structural, Magnetic, and Electronic Properties of the Co-Fe-Al Oxide Spinel System: Density-Functional Theory Calculations.  United States: N. p., 2007. 
        Web.  doi:10.1103/PhysRevB.76.165119.

Copy to clipboard


                    Walsh, A., Wei, S. H., Yan, Y., Al-Jassim, M. M., Turner, J. A., Woodhouse, M., & Parkinson, B. A.. Structural, Magnetic, and Electronic Properties of the Co-Fe-Al Oxide Spinel System: Density-Functional Theory Calculations.  United States.  doi:10.1103/PhysRevB.76.165119.

Copy to clipboard


                    Walsh, A., Wei, S. H., Yan, Y., Al-Jassim, M. M., Turner, J. A., Woodhouse, M., and Parkinson, B. A.. Mon .  
        "Structural, Magnetic, and Electronic Properties of the Co-Fe-Al Oxide Spinel System: Density-Functional Theory Calculations".  United States.  
        doi:10.1103/PhysRevB.76.165119.

Copy to clipboard


                    
@article{osti_982275,

  title        = {Structural, Magnetic, and Electronic Properties of the Co-Fe-Al Oxide Spinel System: Density-Functional Theory Calculations},

  author       = {Walsh, A. and Wei, S. H. and Yan, Y. and Al-Jassim, M. M. and Turner, J. A. and Woodhouse, M. and Parkinson, B. A.},

  abstractNote = {},

  doi          = {10.1103/PhysRevB.76.165119},

  journal      = {Physical Review. B, Condensed Matter and Materials Physics},

  number       = 16, 2007,

  volume       = 76,

  place        = {United States},

  year         = {Mon Jan 01 00:00:00 EST 2007},

  month        = {Mon Jan 01 00:00:00 EST 2007}

}

Copy to clipboard

Journal Article:

DOI: 10.1103/PhysRevB.76.165119

Other availability

Find in Google Scholar

Search WorldCat to find libraries that may hold this journal

Save / Share:

Export Metadata

Save to My Library

Similar records in OSTI.GOV collections:

Structural, magnetic, and electronic properties of the Co-Fe-Al oxide spinel system: Density-functional theory calculations

Journal Article Walsh, Aron ; Wei, S.-H. ; Yan Yanfa ; ... - Physical Review. B, Condensed Matter and Materials Physics

A systematic study of nine binary and ternary spinel oxides formed from Co, Al, and Fe is presented by means of density functional theory. Analysis of the structural, magnetic, and electronic properties through the series of materials is carried out. Preference for the octahedral spinel sites are found in the order Fe<Co<Al. The electronic band gaps of Co{sub 3}O{sub 4} and Fe{sub 3}O{sub 4} are shown to remain largely unchanged as Al is substituted into the lattice forming M{sub 2}AlO{sub 4} (M=Fe,Co), but increase greater than 1 eV for MAl{sub 2}O{sub 4} as the octahedral M metal sites are lost.more »« less
DOI: 10.1103/PHYSREVB.76.165119
Density functional calculations for structural, electronic, and magnetic properties of gadolinium-oxide clusters

Journal Article Yuan, H. K. ; Chen, H., E-mail: chenh@swu.edu.cn ; Tian, C. L. ; ... - Journal of Chemical Physics

Gadolinium-oxide clusters in various sizes and stoichiometries have been systematically studied by employing the density functional theory with the generalized gradient approximation. The clusters in bulk stoichiometry are relatively more stable and their binding energies increase with the increasing size. Stoichiometric (Gd{sub 2}O{sub 3}){sub n} clusters of n = 1–3 prefer cage-like structures, whereas the clusters of n = 4–30 prefer compact structures layered by wedge-like units and exhibit a rough feature toward the bulk-like arrangement with small disorders of atomic positions. The polyhedral-cages analogous to carbon-fullerenes are stable isomers yet not the minimum energy configurations. Their stabilities can bemore »« less
DOI: 10.1063/1.4871410
Probing the Electronic and Structural Properties of Chromium Oxide Clusters (CrO3)n- and (CrO3)n (n=1-5): Photoelectron Spectroscopy and Density Functional Calculations

Journal Article Zhai, Hua Jin ; Li, Shenggang ; Dixon, David A. ; ... - Journal of the American Chemical Society, 130(15):5167-5177

Photoelectron spectroscopy has been conducted for a series of (CrO3)n- (n = 1-5) clusters and compared with density functional calculations. Well-resolved photoelectron spectra were obtained for (CrO3)n- (n = 1-5) at 193 nm (6.424 eV) and 157 nm (7.866 eV) photon energies, allowing for accurate measurements of the electron binding energies, low-lying electronic excitations for n = 1 and 2, and the energy gaps. Density functional and molecular orbital theory (CCSD(T)) calculations were performed to locate the ground and low-lying excited states for the neutral clusters and to calculate the electron binding energies of the anionic species. The experimental andmore »« less
DOI: 10.1021/ja077984d
Structural, elastic, electronic and phonon properties of SnX{sub 2}O{sub 4} (X=Mg, Zn, Cd) spinel from density functional theory

Journal Article Uğur, Gökay ; Candan, Abdullah - AIP Conference Proceedings

First-principle calculations of structural, electronic, elastic and phonon properties of SnMg{sub 2}O{sub 4}, SnZn{sub 2}O{sub 4} and SnCd{sub 2}O{sub 4} compounds are presented, using the pseudo-potential plane waves approach based on density functional theory (DFT) within the generalized gradient approximation (GGA). The computed ground state structural parameters, i.e. lattice constants, internal free parameter and bulk modulus are in good agreement with the available theoretical results. Our calculated elastic constants are indicative of stability of SnX{sub 2}O{sub 4} (X=Mg, Zn, Cd) compounds in the spinel structure. The partial density of states (PDOS) of these compounds is in good agreement with themore »« less
DOI: 10.1063/1.4897713
Neutron Diffraction Study of Magnetic Ordering in the Spinel Oxide Co _xMn _1-xAl _2xFe _2-2xO< sub>4

Journal Article Yunus, S.M. - Journal of Alloys and Compounds

No abstract prepared.
DOI: 10.1016/S0925-8388(99)00613-1

Similar Records