Structural, electronic and thermoelectric properties of the RENi2 (RE = Dy, Er, Ho) rare Earth intermetallic compounds: a density-functional-theory investigation

Abstract

This research explores the properties of the RENi₂ (RE = Dy, Er, Ho) intermetallic compounds through a comprehensive study. The investigation employs the FP-LAPW method with the GGA + U calculations to analyze the compounds’ behaviors. The results reveal the metallic behaviors, suggesting the electrical conductivity, and the magnetic properties predominantly originate from the rare earth sublattice. The elastic properties indicate the mechanical stability, and the thermoelectric investigation shows the high thermoelectric power generation potential. The quasi-harmonic Debye model predicts some thermodynamic properties, indicating the high Seebeck coefficients. These findings provide some valuable insights into the materials’ potential applications in the energy storage and spin voltage generators, promoting the advancements in the materials and the energy technologies. Furthermore, the study highlights the relevance of nonlinear physics in the modeling of such materials. Nonlinear exchange–correlation effects, embedded in the DFT formalism, contribute significantly to the observed behaviors. Recent developments in nonlinear theory have provided powerful frameworks for interpreting such properties, especially in systems with strong RE–TM interactions. Relevant contributions can be found in recent works on nonlinear phenomena in strongly correlated materials.

Graphical abstract

This study investigates RENi₂ (RE = Dy, Er, Ho) intermetallic compounds using the FP-LAPW method with GGA + U calculations, revealing their metallic behavior and magnetic properties originating from the rare earth sublattice. Elastic properties indicate mechanical stability, while thermoelectric analysis shows high power generation potential. The quasi-harmonic Debye model predicts favorable thermodynamic properties, making these compounds promising for energy storage and spin voltage generator applications, advancing materials and energy technologies.