Pressure-Induced Changes on The Electronic Structure and Electron Topology in the Direct FCC → SH Transformation of Silicon
Pressure-Induced Changes on The Electronic Structure and Electron Topology in the Direct FCC → SH Transformation of Silicon
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硅的直接 FCC — SH 转化中压力引起的电子结构和电子拓扑变化
DOI：
10.1021/jp408666q
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发表时间：
2014-01
期刊：
影响因子：
--
通讯作者：
Christian Sternemann
中科院分区：
文献类型：
--
作者：
John S. Tse;Michael Hanfl;Roxana Flacau;Serge Desgreniers;Zucheng Li;Kolja Mende;Keith Gilmore;Alex;er Nyrow;Marco Moretti Sala;Christian Sternemann
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.
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影响因子：
2
作者：
H. Giefers;R. Lübbers;K. Rupprecht;G. Wortmann;D. Alfé;A. Chumakov
通讯作者：
H. Giefers;R. Lübbers;K. Rupprecht;G. Wortmann;D. Alfé;A. Chumakov
DOI：
10.1107/s0108767389012377
发表时间：
1990-04
期刊：
Acta Crystallographica Section A
影响因子：
--
作者：
M. Sakata;Masumi Sato
通讯作者：
M. Sakata;Masumi Sato
影响因子：
56.9
作者：
Lubbers;Grunsteudel;Chumakov;Wortmann
通讯作者：
Lubbers;Grunsteudel;Chumakov;Wortmann
影响因子：
2
作者：
H. Fujihisa;Y. Fujii;K. Takemura;O. Shimomura;R. Nelmes;M. McMahon
通讯作者：
H. Fujihisa;Y. Fujii;K. Takemura;O. Shimomura;R. Nelmes;M. McMahon
影响因子：
3.7
作者：
Vinson, J.;Rehr, J. J.;Shirley, E. L.
通讯作者：
Shirley, E. L.