First-principles study of mechanical, vibrational and thermodynamic properties of magnetic XC compounds (X = Rb, Sr)

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Abstract

Lattice dynamic and mechanical properties of hypothetical RbC and SrC compounds were investigated using the ab-initio pseudopotential method and a linear response scheme. The lattice dynamics was studied in the framework of the density functional perturbation theory (DFPT). The dynamical and mechanical stability of the hypothetical RbC and SrC compounds was proved in their equilibrium B1 structure. In addition, the same stability was confirmed in the B3 phase. The thermodynamic properties were also investigated. They exhibited the same trend in both phases, and followed the Debye model. These results were confirmed in the ferromagnetic state, which makes the investigated compounds promising candidates in the spintronic field.

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