Investigation of the energy band structure of orthorhombic BaSi2 by optical and electrical measurements and theoretical calculations

Optical and electrical properties of polycrystalline orthorhombic BaSi2 prepared by arc melting in Ar atmosphere were investigated. The optical absorption spectra measured at room temperature showed that indirect and direct absorption edges were 1.15 and 1.25 eV, respectively. The activation energy estimated from temperature dependence of the resistivity was 1.10 eV. These results agreed well with a calculated band structure of the orthorhombic BaSi2 by first principles calculation using density functional theory. (C) 2002 American Institute of Physics.