Open AccessFirst principle study on β-SiC(001)-(2×1) surface structure
Author(s) -
徐彭寿,
李拥华,
潘海斌
Publication year - 2005
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.54.5824
Subject(s) - materials science , x ray photoelectron spectroscopy , electronic structure , synchrotron radiation , surface states , surface (topology) , electronic band structure , atomic physics , fermi level , metal , density of states , valence (chemistry) , band gap , molecular physics , condensed matter physics , physics , optics , nuclear magnetic resonance , optoelectronics , electron , geometry , mathematics , quantum mechanics , metallurgy
We calculate the atomic and electronic structure of β-SiC(001)-(2×1) using augmented plane wave and local orbital (APW+LO) method. The calculated results show that the atomic structure of β-SiC(001)-(2×1) surface can be described by symmetrical Si dimmer model, which is different from the asymmetrical Si dimmer model of Si(001)-(2×1) surface. The bond length of Si dimmer of β-SiC(001)-(2×1) surface is 0.269 nm, which is larger than that of Si(001)-(2×1) surface. The calculated results of electronic structure show that a prominent density of states exists at the Fermi level, so β-SiC(001)-(2×1) surface has the characteristics of metal. There are four surface state bands in the gap. Among them, two occupied surface state bands have been confirmed by valence band spectra of synchrotron radiation photoelectron spectroscopy.