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Based on the density functional theory and the GGA approximation, by applying the improved potential of TB-mbJ the structural, electronic, optical, and thermodynamic properties of the XVSi semiconductor compounds (X = Co, Rh) and its [001] films Were studied. These two heusler compounds with the non-magnetic semiconductor behavior are stable in the MgAgAs-type cubic structure with F4-3m space group. Due to the good responses of the real and imaginary parts of the dielectric function for CoVSi and RhVSi in the visible spectrum range and the low electronic loss function, these two heuslers will be suitable for optical applications in this energy range. An examination of the stability phase diagram of [001] films showed that all 6 of its possible terminations would be thermodynamically stable. The electronic structure of these films indicates the emergence of half-metallic magnetic behavior only for two terms of V-Si: CoVSi [001] and   V-Si: RhVSi[001]. The responses of the dielectric function, as well as the absorption spectra of the two terms, are similar to those of the Bulk state, but with less intensity, while the electron loss in these two films is greater than that of the Bulk.

Keywords: Density functional theory, Heusler compounds, Thin films, Thermodynamic stability, Dielectric function, Phase diagram, Electronic properties, XVSi (X = Co, Rh).

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