Augmented-Plane-Wave Calculation of Energy Bands in Simple Cubic Tellurium

Abstract

Augmented-plane-wave energy-band calculations have been performed for Te having a hypothetical simple cubic crystal structure whose lattice spacing is based on extrapolation of experimental results in the metastable Te-Au and Te-Ag systems. The eigenvalues, calculated along five axes of high symmetry, indicate that simple cubic Te is expected to be metallic, and to have a relatively high density of states at the Fermi surface. The properties deduced from the band structure are compared with those of the high-pressure phases of Te and are found to be similar to those of the phase which exists between 40 and 70 kbar at room temperature.