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

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

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Title: Valence-electron distribution in MgB2 by accurate diffraction measurements and first-principles calculations.
Author: Wu, Lijun.; Zhu, Yimei.; Vogt, T.; Su, Haibin.; Davenport, James W.; Tafto, J.
Copyright year: 2004
Abstract: 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.
Subject: DRNTU::Engineering::Materials::Magnetic materials.
Type: Journal Article
Series/ Journal Title: Physical review B
School: School of Materials Science and Engineering
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.
Version: Published version

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