Article ID Journal Published Year Pages File Type
1810174 Physica B: Condensed Matter 2013 4 Pages PDF
Abstract

The structural, elastic and electronic properties of compressed ZnP2 were investigated by first-principles total energy calculations. The optimized equilibrium structural parameters agree well with those of experiments for α-ZnP2 and β-ZnP2 at zero pressure. α-ZnP2 transforms into I41/22 phase (referred as γ-ZnP2) at 11 GPa, which is an indirect band-gap (∼0.78 eV) semiconductor. Space group of low pressure phase is the subgroup of that of high pressure phase. The calculated elastic constants for α-ZnP2 and β-ZnP2 at zero pressure as well as γ-ZnP2 at phase transition pressure determine their stability mechanically. Phonon calculation confirms dynamical stability of γ-ZnP2.

Related Topics
Physical Sciences and Engineering Physics and Astronomy Condensed Matter Physics
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