Energetics of alkaline-earth metal silicides calculated using a first-principle pseudopotential method

The variations of total energies of the following alkaline-earth metal silicides with the cell volumes have been calculated; Mg2Si, Ca2Si, CaSi, CaSi2, Sr2Si, SrSi, SrSi2, BaSi, and BaSi2. The structural change of the alkaline-earth metal disilicides with the promotion to the heavier elements could be relatively well explained though the predicted lattice constants of the equilibrium phases were a bit smaller and the estimated energies of formation of silicides were about 40-60% of the actual measured values. The semiconducting behavior Of Mg2Si, Ca2Si, Sr2Si, and BaSi2 could be predicted. (C) 2002 Elsevier Science Ltd. All rights reserved.