Theoretical prediction of the structure and properties of Sn 3N 4

Abstract

The first-principle calculations carried out to study the structure and properties of Sn 3N 4 were derived. The calculations were based on plane-wave pseudopotential and local-density approximation (LDA). It was observed that the γ phase was found to be the most stable among the structures and has high density at zero pressure. It was concluded that the band structure calculations showed semiconducting behaviors of Sn 3N 4 within LDA.