Valence-electron distribution in MgB2 by accurate diffraction measurements and first-principles calculations

Valence-electron distribution in MgB2 by accurate diffraction measurements and first-principles calculations

We 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 facto...

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Main Authors: Wu, Lijun, Zhu, Yimei, Su, Haibin, Vogt, T., Tafto, J., Davenport, James W.
Other Authors: School of Materials Science & Engineering
Format: Article
Language:English
Published: 2011
Subjects:
DRNTU::Engineering::Materials::Magnetic materials
Online Access:https://hdl.handle.net/10356/92217
http://hdl.handle.net/10220/6933
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Institution: Nanyang Technological University
Language: English
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spelling sg-ntu-dr.10356-922172023-07-14T15:51:20Z Valence-electron distribution in MgB2 by accurate diffraction measurements and first-principles calculations Wu, Lijun Zhu, Yimei Su, Haibin Vogt, T. Tafto, J. Davenport, James W. School of Materials Science & Engineering DRNTU::Engineering::Materials::Magnetic materials We 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. Published version 2011-07-19T07:37:37Z 2019-12-06T18:19:26Z 2011-07-19T07:37:37Z 2019-12-06T18:19:26Z 2004 2004 Journal Article Wu, 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. https://hdl.handle.net/10356/92217 http://hdl.handle.net/10220/6933 10.1103/PhysRevB.69.064501 en Physical review B © 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. 8 p. application/pdf
institution Nanyang Technological University
building NTU Library
continent Asia
country Singapore
Singapore
content_provider NTU Library
collection DR-NTU
language English
topic DRNTU::Engineering::Materials::Magnetic materials
spellingShingle DRNTU::Engineering::Materials::Magnetic materials
Wu, Lijun
Zhu, Yimei
Su, Haibin
Vogt, T.
Tafto, J.
Davenport, James W.
Valence-electron distribution in MgB2 by accurate diffraction measurements and first-principles calculations
description We 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.
author2 School of Materials Science & Engineering
author_facet School of Materials Science & Engineering
Wu, Lijun
Zhu, Yimei
Su, Haibin
Vogt, T.
Tafto, J.
Davenport, James W.
format Article
author Wu, Lijun
Zhu, Yimei
Su, Haibin
Vogt, T.
Tafto, J.
Davenport, James W.
author_sort Wu, Lijun
title Valence-electron distribution in MgB2 by accurate diffraction measurements and first-principles calculations
title_short Valence-electron distribution in MgB2 by accurate diffraction measurements and first-principles calculations
title_full Valence-electron distribution in MgB2 by accurate diffraction measurements and first-principles calculations
title_fullStr Valence-electron distribution in MgB2 by accurate diffraction measurements and first-principles calculations
title_full_unstemmed Valence-electron distribution in MgB2 by accurate diffraction measurements and first-principles calculations
title_sort valence-electron distribution in mgb2 by accurate diffraction measurements and first-principles calculations
publishDate 2011
url https://hdl.handle.net/10356/92217
http://hdl.handle.net/10220/6933
_version_ 1772827784507293696

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