Pressure Induced Electronic Transitions in Rare Earth Compounds:A Pathway to Novel Superconducting Phases

Abstract

High-pressure conditions are known to significantly alter the electronic structures and superconducting behaviors of rare-earth compounds. This
study focuses on pressure-induced electronic and structural transitions in selected neodymium-based compounds (NdP, NdAs, NdSb, NdBi) using
a combination of high-pressure experimental techniques and first-principles calculations. Key phenomena investigated include lattice distortions, f-electron hybridization, density of states (DOS) modifications, and valence state fluctuations under compression.

Our results reveal that increasing pressure induces structural phase transitions in these Nd monopnictides, resulting in changes in band dispersion
and electron localization. Pressure-driven enhancement of f-electron hybridization and narrowing of conduction bands suggest favorable conditions for superconducting pairing mechanisms. We also observe significant modifications in the DOS near the Fermi level, a potential indicator of superconducting phase emergence under extreme pressure. Although superconductivity has not yet been observed in these materials experimentally, our computational modeling predicts possible superconducting states in compressed NdSb and NdBi.

This study provides new insights into the pressure-dependent electronic behavior of Nd-based rare-earth monopnictides and identifies promising
candidates for further high-pressure superconductivity exploration. Future work should involve low-temperature, high-pressure transport measurements and exploration of doped or hydrogenated variants to assess their superconducting potential.