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 Ir2P are superconducting materials with superconducting transition temperatures of 2.51 and 0.89 K at 0 and 200 GPa, respectively. The optical properties of Ir2P indicate that it has optical conductivity in the infrared, visible, and ultraviolet regions. Additionally, we observed that the reflectivity R(ω) of Ir2P is higher than 76% in the 25-35 eV energy range at different pressures, which suggests that it could be used as a reflective coating. We also explored the finite-temperature thermodynamic properties of Ir2P, including the Debye temperature, the first and second pressure derivatives of the isothermal bulk modulus, and the thermal expansion coefficient up to 2000 K using the quasi-harmonic Debye model. Our findings offer valuable insights for engineers to design better devices.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.