Pressure-Induced Changes on The Electronic Structure and Electron Topology in the Direct FCC -> SH Transformation of Silicon

@article{ ISI:000330417100049,
Author = {Tse, John S. and Hanfland, Michael and Flacau, Roxana and Desgreniers,
   Serge and Li, Zucheng and Mende, Kolja and Gilmore, Keith and Nyrow,
   Alexander and Sala, Marco Moretti and Sternemann, Christian},
Title = {{Pressure-Induced Changes on The Electronic Structure and Electron
   Topology in the Direct FCC -> SH Transformation of Silicon}},
Journal = {{JOURNAL OF PHYSICAL CHEMISTRY C}},
Year = {{2014}},
Volume = {{118}},
Number = {{2}},
Pages = {{1161-1166}},
Month = {{JAN 16}},
Abstract = {{X-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.}},
Publisher = {{AMER CHEMICAL SOC}},
Address = {{1155 16TH ST, NW, WASHINGTON, DC 20036 USA}},
Type = {{Article}},
Language = {{English}},
Affiliation = {{Tse, JS (Corresponding Author), Univ Saskatchewan, Dept Phys & Engn Phys, Saskatoon, SK S7N 5E2, Canada.
   Tse, John S.; Li, Zucheng, Univ Saskatchewan, Dept Phys & Engn Phys, Saskatoon, SK S7N 5E2, Canada.
   Hanfland, Michael; Gilmore, Keith; Sala, Marco Moretti, European Synchrotron Radiat Facil, F-38047 Grenoble, France.
   Flacau, Roxana, Natl Res Council Canada, Canadian Neutron Beam Ctr, Chalk River, ON K0J 1J0, Canada.
   Desgreniers, Serge, Univ Ottawa, Dept Phys, Lab Phys Solides Denses, Ottawa, ON K1N 6N5, Canada.
   Mende, Kolja; Nyrow, Alexander; Sternemann, Christian, Tech Univ Dortmund, Fak Phys DELTA, D-44221 Dortmund, Germany.
   Gilmore, Keith, Soochow Univ, Inst Funct Nano & Soft Mat FUNSOM, Jiangsu Key Lab Carbon Based Funct Mat & Devices, Suzhou 215123, Jiangsu, Peoples R China.}},
DOI = {{10.1021/jp408666q}},
ISSN = {{1932-7447}},
Keywords-Plus = {{AB-INITIO; DENSITY; PHASE; CRYSTAL; SPECTROSCOPY; SCATTERING; SI}},
Research-Areas = {{Chemistry; Science & Technology - Other Topics; Materials Science}},
Web-of-Science-Categories  = {{Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science,
   Multidisciplinary}},
Author-Email = {{John.Tse@usask.ca}},
ResearcherID-Numbers = {{Nyrow, Alexander/E-8681-2015
   Sala, Marco Moretti/H-1034-2014
   Moretti, Marco/AAF-9255-2019
   }},
ORCID-Numbers = {{Sala, Marco Moretti/0000-0002-9744-9976
   Moretti, Marco/0000-0002-9744-9976
   Sternemann, Christian/0000-0001-9415-1106
   Gilmore, Keith/0000-0002-9231-3551
   Desgreniers, Serge/0000-0001-7353-6867}},
Funding-Acknowledgement = {{BMBFFederal Ministry of Education & Research (BMBF) {[}05K10PEC];
   DOEUnited States Department of Energy (DOE) {[}DE-FG03-97ER45623];
   National Natural Science Foundation of ChinaNational Natural Science
   Foundation of China (NSFC) {[}11375127]; Natural Science Foundation of
   Jiangsu ProvinceNatural Science Foundation of Jiangsu Province
   {[}BK20130280]; DOE BESUnited States Department of Energy (DOE)
   {[}DE-FG03-97ER45623]}},
Funding-Text = {{We kindly acknowledge ESRF for providing synchrotron radiation. We would
   like to thank J.J. Rehr, M. Tolan, Ch.J. Sahle, and J.A. Soininen for
   discussions and support. T. Brenner and L. Simonelli are acknowledged
   for help with the XRS measurements. The BSE calculations were performed
   on the Nano and Vulcan computer clusters of the Molecular Foundry at
   Lawrence Berkeley National Lab, which is supported by the Office of
   Science, Office of Basic Energy Sciences, of the U.S. Department of
   Energy. Financial support was given by BMBF (05K10PEC) and DOE
   (DE-FG03-97ER45623). K.G. has been supported by the National Natural
   Science Foundation of China (Grant 11375127) and the Natural Science
   Foundation of Jiangsu Province (Grant BK20130280) and in part by DOE BES
   grant DE-FG03-97ER45623. Part of the calculations was performed at the
   Westgrid Computing Cluster through a grant to JST.}},
Number-of-Cited-References = {{38}},
Times-Cited = {{17}},
Usage-Count-Last-180-days = {{0}},
Usage-Count-Since-2013 = {{26}},
Journal-ISO = {{J. Phys. Chem. C}},
Doc-Delivery-Number = {{299SX}},
Unique-ID = {{ISI:000330417100049}},
DA = {{2020-12-22}},
}