Structural and electronic properties of Si3P4

作     者：M. Huang Y. P. Feng A. T. L. Lim J. C. Zheng 

作者机构：Center for Data Intensive Computing Brookhaven National Laboratory Upton New York 11973 USA 

出 版 物：《Physical Review B》 (Phys. Rev. B Condens. Matter Mater. Phys.)

年 卷 期：2004年第69卷第5期

页      面：054112-054112页

核心收录：

学科分类：0808[工学-电气工程] 0809[工学-电子科学与技术（可授工学、理学学位）] 07[理学] 0805[工学-材料科学与工程（可授工学、理学学位）] 0702[理学-物理学] 

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 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 C3P4.