Effect of Pr-filling in binary skutterudites CoX₃ (P, As and Sb) on structural, electronic, elastic and transport properties

ABSTRACT

We have studied the effect on the structural, electronic, elastic and transport properties of binary skutterudite CoX₃ (X = P, As, Sb) after filling void spaces by Pr atoms. All the calculations are carried out using the full-potential linearised augmented plane wave (FP-LAPW) method within the generalised gradient approximation (GGA) viz, PBE, and PBEsol. In case of binary skutterudites, equilibrium lattice parameters obtained using PBEsol functional are in good agreement with the theoretical and experimental results. The Hubbard parameter (U) has been used with PBEsol-GGA functional to see its effect on the band structures of binary and ternary compounds. Filling of Pr atoms at void positions in binary skutterudites creates the gap between the valence and conduction band. The obtained values of the elastic constants show that CoX₃, PrCo₄X₁₂ (X = P, As, Sb) are mechanically stable and brittle. Mechanically, PrCo₄P₁₂ and PrCo₄As₁₂ are anisotropic, but PrCo₄Sb₁₂ is isotropic. Obtained saturated Seeback coefficients are approximate −60 μV/K (PrCo₄P₁₂), −80 μV/K (PrCo₄As₁₂) and −68 μV/K (PrCo₄Sb₁₂) in the spin-up channel while in the spin-down channel corresponding values are −10, −50 and −120 μV/K at 800 K, respectively. These values are higher in magnitude than that in the corresponding binary compounds.

KEYWORDS:

• Rare earth filled skutterudites
• crystal structure
• electronic band structure
• elastic constants
• transport properties

Acknowledgments

The authors thank Jiwaji University for providing financial support and computational facilities during the preparation of the manuscript.

Disclosure statement

No potential conflict of interest was reported by the authors.