Pressure-induced changes on the electronic structure and electron topology in the direct FCC → SH transformation of silicon

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DOIResolve DOI: http://doi.org/10.1021/jp408666q
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TypeArticle
Journal titleThe Journal of Physical Chemistry C
ISSN1932-7447
Volume118
Issue2
Pages11611166; # of pages: 6
AbstractX-ray diffraction experiments at 80 K show that when silicon is compressed under hydrostatic conditions the intermediate high-pressure phases are bypassed leading to a direct transformation to the simple hexagonal structure at 17 GPa. A maximum entropy analysis of the diffraction patterns reveals dramatic alterations in the valence electron distribution from tetrahedral covalent bonding to localization in the interstitial sites and along the one-dimensional silicon atom chain running along adjacent hexagonal layers. Changes in the orbital character of the unoccupied states are confirmed using X-ray Raman scattering spectroscopy and theoretical Bethe-Salpeter equation calculations. This is the first direct observation indicating that the silicon valence electrons in 3s and 3p orbitals are transferred to the 3d orbitals at high density which proves that electrons of compressed elemental solids migrate from their native bonding configuration to interstitial regions. © 2013 American Chemical Society.
Publication date
LanguageEnglish
AffiliationNational Research Council Canada (NRC-CNRC)
Peer reviewedYes
NPARC number21270756
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Record identifier914fa536-b2bd-4b78-bd86-f82b48d787d2
Record created2014-02-17
Record modified2017-03-23
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