Please use this identifier to cite or link to this item: https://doi.org/10.1103/PhysRevB.74.104102
Title: First-principles study of structural and electronic properties of group IV arsenides with 3:4 stoichiometry
Authors: Hu, C.
Feng, Y.P. 
Issue Date: 2006
Citation: Hu, C., Feng, Y.P. (2006). First-principles study of structural and electronic properties of group IV arsenides with 3:4 stoichiometry. Physical Review B - Condensed Matter and Materials Physics 74 (10) : -. ScholarBank@NUS Repository. https://doi.org/10.1103/PhysRevB.74.104102
Abstract: The structural and electronic properties of four group IV arsenides with 3:4 stoichiometry, i.e., C3 As4, Si3 As4, Ge3 As4, and Sn3 As4, were systematically investigated using a first-principles method based on the density functional theory and generalized gradient approximation. It was found that all four arsenides energetically favor the pseudocubic phase which is exceptionally stable compared to other phases. C3 As4 is predicted to be metallic, while Si3 As4, Ge3 As4, and Sn3 As4 are semiconductors. Si3 As4 and Sn3 As4 should have sizable and comparable energy gaps while the band gap of Ge3 As4 may be smaller. In addition, the β and cubic phases of Ge3 As4 and Sn3 As4 become softened under pressure, and the graphitic phase becomes unstable as the group IV element evolves from C to Sn. © 2006 The American Physical Society.
Source Title: Physical Review B - Condensed Matter and Materials Physics
URI: http://scholarbank.nus.edu.sg/handle/10635/96655
ISSN: 10980121
DOI: 10.1103/PhysRevB.74.104102
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