Plane-wave pseudopotential study of the light actinides

The results of first-principles density-functional calculations of the bulk moduli and related structural and electronic properties of all III-V and IV binary zinc-blende structures are presented. The band types and other properties for all the known materials in these two classes are correctly estimated. In studying the possibility to fabricate new materials, the results show that AlBi and TIP are direct band-gap semiconductors, while all the Pb-contained IV zinc-blende phases are conductors. The cell volume dependence of the bulk modulus for these phases is investigated. A linear relation between the bulk moduli and the inverse of unit-cell volumes, respectively, for IV and III-V zinc-blende phases is found. It is suggested that this linear relation arises from the same crystallographic configuration of IV and III-V zinc-blende phases.