Density functional theory studies on elastic and electronic properties of tetragonal ZnP2

The lattice constants, elastic properties, Debye temperature and electronic structure of polycrystalline tetragonal ZnP2 were calculated by first-principles density functional theory calculations. The six independent elastic constants C11, C12, C13, C33, C44, and C66 of tetragonal ZnP2 were analyzed. The bulk modulus (B), shear modulus (G), Young’s module (E), and elastic anisotropy of polycrystalline tetragonal ZnP2 were evaluated. The results showed that the tetragonal ZnP2 has large elastic isotropy in compressibility and small elastic anisotropy in shear. Besides, the electronic structure of tetragonal ZnP2 was studied, which indicates a mixture of ionic bond and covalent bond between Zn and P atoms.

Graphical abstractFigure optionsDownload full-size imageDownload as PowerPoint slideHighlights► ZnP2 has large elastic isotropy in compressibility. ► ZnP2 has small elastic anisotropy in shear. ► ZnP2 has slightly brittle characteristic. ► Debye temperature of ZnP2 was calculated, its value is equal to 766 K.