ELECTRONIC-STRUCTURE OF BE2C

The electronic band structure, lattice constant, bulk modulus, cohesive energy, complex dielectric function, and electron-energy-loss function for Be2C are calculated by the linear-muffin-tin-orbital method. The calculated -Im(1/ε) and partial densities of states are found to be in satisfactory accord, respectively, with the measured electron energy loss (EELS) in the low-loss region and with the K-shell electron-energy-loss-near-edge fine-structure measurements, the only available data relevant to the band structure. The band gap is found to be indirect (Γ-X) with a local-density-approximation value of 1.2 eV. The EELS data provide an estimate for the gap correction of ∼2.0 eV. © 1995 The American Physical Society.