Title of article :
Energetics of alkaline-earth metal silicides calculated using a first-principle pseudopotential method
Author/Authors :
Imai، نويسنده , , Yoji and Watanabe، نويسنده , , Akio، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2002
Pages :
9
From page :
333
To page :
341
Abstract :
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.
Keywords :
A. Silicides , various , E. Electronic structure , E. Calculation
Journal title :
Intermetallics
Serial Year :
2002
Journal title :
Intermetallics
Record number :
1501047
Link To Document :
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