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	Structural and electronic properties of Si3P4
	Huang, M. ; Feng, Y. P. ; Lim, A. T. L. ; Zheng, J. C. ; Zheng JC(郑金成)
	2004
关键词	ALLOY THIN-FILMS THERMAL-STABILITY CARBON NITRIDE SOLIDS PHASE BETA-C3N4 SI CRYSTALLIZATION BETA-GE3N4 BETA-SI3N4
英文摘要	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 gamma phase being the hardest (110 GPa). Furthermore, band-structure and density-of-states calculations reveal that alpha, beta(1), pseudocubic, and graphitic phases of Si3P4 are semiconducting while beta(2), cubic, and gamma 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 C3P4.
语种	英语
内容类型	期刊论文
源URL	[http://dspace.xmu.edu.cn/handle/2288/70006]
专题	物理技术－已发表论文
推荐引用方式 GB/T 7714	Huang, M.,Feng, Y. P.,Lim, A. T. L.,et al. Structural and electronic properties of Si3P4[J],2004.
APA	Huang, M.,Feng, Y. P.,Lim, A. T. L.,Zheng, J. C.,&郑金成.(2004).Structural and electronic properties of Si3P4..
MLA	Huang, M.,et al."Structural and electronic properties of Si3P4".(2004).

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