dc.contributor.authorWu, Lijun
dc.contributor.authorZhu, Yimei
dc.contributor.authorVogt, T.
dc.contributor.authorSu, Haibin
dc.contributor.authorDavenport, James W.
dc.contributor.authorTafto, J.
dc.date.accessioned2011-07-19T07:37:37Z
dc.date.available2011-07-19T07:37:37Z
dc.date.copyright2004en_US
dc.date.issued2004
dc.identifier.citationWu, L., Zhu, Y., Vogt, T., Su, H., Davenport, J. W. & Tafto, J. (2004). Valence-electron distribution in MgB2 by accurate diffraction measurements and first-principles calculations. Physical Review B, 69.en_US
dc.identifier.urihttp://hdl.handle.net/10220/6933
dc.description.abstractWe use synchrotron x-ray and precision electron-diffraction techniques to determine accurately the structure factors of reflections that are sensitive to the valence-electron distribution in the superconductor MgB2 . These values deviate significantly from those calculated using the scattering factors of free (or neutral) atoms, but agree well with our calculated structure factors based on density-functional theory. Having experimentally established the reliability of our first-principles-based structure factors, we present electron-density maps of the redistribution of the valence electrons that takes place when hypothetical free atoms of Mg and B in MgB2 interact to form the real crystal.en_US
dc.format.extent8 p.
dc.language.isoenen_US
dc.relation.ispartofseriesPhysical review Ben_US
dc.rights© 2004 American Physical Society. This paper was published in Physical Review B and is made available as an electronic reprint (preprint) with permission of American Physical Society. The paper can be found at: [DOI: http://dx.doi.org/10.1103/PhysRevB.69.064501]. One print or electronic copy may be made for personal use only. Systematic or multiple reproduction, distribution to multiple locations via electronic or other means, duplication of any material in this paper for a fee or for commercial purposes, or modification of the content of the paper is prohibited and is subject to penalties under law.en_US
dc.subjectDRNTU::Engineering::Materials::Magnetic materials
dc.titleValence-electron distribution in MgB2 by accurate diffraction measurements and first-principles calculationsen_US
dc.typeJournal Article
dc.contributor.schoolSchool of Materials Science and Engineeringen_US
dc.identifier.doihttp://dx.doi.org/10.1103/PhysRevB.69.064501
dc.description.versionPublished versionen_US


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