Résumé:
In this work, we carried out a study on the half-Heusler compound LiAlSi
and LiAlGe in order to determine its structural and electronic properties and
this using the FP-LAPW (Full Potential Augmented Linearized Plan Wave)
method, based on the density functional theory (DFT) and implemented in
the WIEN2k code. We estimated the exchange-correlation potential by the
local density approximation (LDA) and the generalized gradient approxima-
tion (GGA-PBE). The TB-mBJ approximation is used to predict the elec-
tronic properties. The structural properties reveal that the calculated lattice
constants agree well with the experimental values. On the other hand, the
bulk modulus (B) and its derivative are determined. The calculation of the
electronic properties reveals that the LiAlSi et LiAlGe compounds in the phases α
and
β
are a semiconductors and the
γ
phases are metallic.
