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Title: Structural and electronic properties of Si3P4
Authors: Huang, M.
Feng, Y.P. 
Lim, A.T.L. 
Zheng, J.C.
Issue Date: Feb-2004
Citation: Huang, M.,Feng, Y.P.,Lim, A.T.L.,Zheng, J.C. (2004-02). Structural and electronic properties of Si3P4. Physical Review B - Condensed Matter and Materials Physics 69 (5) : 541121-541126. ScholarBank@NUS Repository.
Abstract: Structural and electronic properties of Si3P4 were investigated using first-principles total-energy method based on density-functional theory and the local-density approximation (LDA). It was found that pseudocubic-Si3P4 is energetically favored relative to other phases of Si3P4 considered in this study. All phases of Si3P4 have low bulk moduli, with the γ phase being the hardest (110 GPa). Furthermore, band-structure and density-of-states calculations reveal that α, β1, pseudocubic, and graphitic phases of Si3P4 are semiconducting while β2, cubic, and γ phases are metallic within LDA. Correction of LDA energy band gap by a more accurate method will likely result in Si3P4 being a narrow gap semiconductor. The structural and electronic properties of Si3P4 are compared with those of similar compounds, i.e., C3N4, Si3N4, Ge3N4, and C 3P4.
Source Title: Physical Review B - Condensed Matter and Materials Physics
ISSN: 01631829
Appears in Collections:Staff Publications

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