Phase stability, elastic and electronic properties of Hf–Rh intermetallic compounds from first-principles calculations

Abstract

The calculated bulk modulus has a linear relationship with the atomic concentration of Rh in the binary Hf–Rh compounds.

Metallic CoSb and Janus Co2AsSb monolayers as promising anode materials for metal-ion batteries

“…The negative values indicate thermodynamic stability for both structures, with the more negative formation energy of the Janus Co 2 AsSb monolayer compared to CoSb substantiating its enhanced thermal stability. Moreover, convex hull analyses 81–83 based on formation energy, considering various Co compositions along with their calculated formation energies for both monolayers, are shown in Fig. S1(a) and (b) (ESI†).…”