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Crystal Structure Refinement and Electronic Properties of Si( cI 16)
Author(s) -
Wosylus Aron,
Rosner Helge,
Schnelle Walter,
Schwarz Ulrich
Publication year - 2009
Publication title -
zeitschrift für anorganische und allgemeine chemie
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.354
H-Index - 66
eISSN - 1521-3749
pISSN - 0044-2313
DOI - 10.1002/zaac.200900051
Subject(s) - electrical resistivity and conductivity , metastability , diamond , materials science , fermi level , diamagnetism , density of states , condensed matter physics , crystal structure , diffraction , local density approximation , crystallite , silicon , crystallography , electronic structure , chemistry , physics , metallurgy , electron , optics , organic chemistry , quantum mechanics , magnetic field
Si( cI 16) is prepared in polycrystalline form at 12(1.5) GPa at temperatures between 800(80) K and 1200(120) K. The crystal structure is refined by a full‐profile method using x‐ray powder diffraction data. Si( cI 16) is diamagnetic ( χ 0 = –5.6(1.8) × 10 –6 emu · mol –1 ) and shows a weakly temperature‐dependent electrical resistivity [ ρ (300 K) = 0.3 × 10 –3 Ω · m]. Computations of structural and electronic properties of Si( cI 16) within the local density approximation evidence the metastable character of the allotrope with respect to diamond‐type silicon. The calculations yield a positional parameter which is in perfect agreement with the refined value. In agreement with the experimentally observed electrical conductivity properties, the computed density of states evidence that the Fermi level of Si( cI 16) is located in a pseudo‐gap.