A theoretical investigation on the structural stability, superconductivity, and optical and thermodynamic properties of Ir₂P under pressure.

ABSTRACT: The potential applications of Ir₂P are promising due to its desirable hardness, but its fundamental properties are still not fully understood. In this study, we present a systematic investigation of Ir₂P's structural, electronic, superconducting, optical, and thermodynamic properties of Ir₂P under pressure. Our calculations show that Ir₂P has a Fm3̄m structure at ambient pressure, which matches well with experimental data obtained from high-pressure synchrotron X-ray diffraction. As pressure increases, a transition from the Fm3̄m to the I4/mmm phase occurs at 103.4 GPa. The electronic structure and electron-phonon coupling reveal that the Fm3̄m and I4/mmm phases of Ir₂

SUBMITTER: Sun XW 

PROVIDER: S-EPMC10762334 | biostudies-literature | 2024 Jan

REPOSITORIES: biostudies-literature