First-principles study of the elastic and optical properties of the pseudocubic Si3As4, Ge3As4 and Sn3As4

Jian Ming Hu, Shu Ping Huang, Zhi Xie, Hui Hu, Wen Dan Cheng

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Abstract

The elastic and optical properties of Si3As4, Ge 3As4 and Sn3As4 systems with pseudocubic structure have been investigated by first-principles calculations. Our calculated results show that these compounds are mechanically stable after evaluating the calculated elastic constants. The calculated band structures and densities of state show that the three arsenides are semiconductors with narrow indirect band gaps. Furthermore, the optical constants, such as the dielectric function, refractive index and energy loss function, are calculated and presented in the study.

Original languageEnglish (US)
Article number496215
JournalJournal of Physics Condensed Matter
Volume19
Issue number49
DOIs
StatePublished - Dec 12 2007

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