Ab-initio Calculations of Electronic Properties of Orthorhombic Tin Selenide (SnSe).

We present results from ab-initio, self-consistent density functional theory (DFT) calculations of electronic properties of tin selenide (SnSe) in the orthorhombic B16 crystal structure. We utilized a local density approximation (LDA) potential and the linear combination of atomic orbital (LCAO) formalism. Our calculations minimized the energy down to the ground state, as required by the second DFT theorem. This process ensures the full, physical content of our findings that include electronic energy bands, total and partial densities of states, and electron and hole effective masses.