Oral: Ab-initio Calculations of Electronic Properties of orthorhombic Tin Sulfide (SnS)

We present results from ab-initio, self-consistent calculations, using the completed density functional theory (cDFT), of electronic properties of tin sulfide (SnS) in the orthorhombic crystal structure with the space group Pnma and Pearson symbol oP8 (B29, #62). We utilized a local density approximation (LDA) potential and the linear combination of atomic orbital (LCAO) formalism. Our calculations performed a generalized minimization of the energy to reach the ground state, as required by the second DFT theorem. This process ensures that our results possess the full, physical content of completed density functional theory (cDFT). We discuss electronic energy bands, total and partial densities of states, and electron and hole effective masses. We report our preliminary finding for the band gaps for the following room temperature lattice constants a= 11.180Å, b=3.9820 Å, c=4.3290 Å.