Journal
JOURNAL OF PHYSICAL CHEMISTRY B
Volume 110, Issue 8, Pages 3721-3726Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp0554341
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The nature of chemical bonding of the stable phases of Si at high pressure was analyzed. The effect of pressure is to promote sp electrons into the d orbitals, thus increasing the metallic character and reducing the dimensionality of covalent bonding. Localized covalent bonds, however, persist up to similar to 40 GPa (Si-VI, Cmca) and help to stabilize directional framework structures. At high pressures, Si becomes a metal, and the usual dense packed structures prevail. The existence of conducting and localized electrons gives rise to a combination of steep and flat bands near the Fermi level in Si-V. This peculiar electron topology in conjunction with low-frequency vibrations contributes to the relatively high superconducting temperature in Si-V and VI.
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