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: | , , , , , |
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Other Authors: | |
Format: | Article |
Language: | English |
Published: |
2011
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Subjects: | |
Online Access: | https://hdl.handle.net/10356/92217 http://hdl.handle.net/10220/6933 |
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Institution: | Nanyang Technological University |
Language: | English |
Summary: | 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. |
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