Issue 2, 2024, Issue in Progress

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 Fm[3 with combining macron]m 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 Fm[3 with combining macron]m to the I4/mmm phase occurs at 103.4 GPa. The electronic structure and electron-phonon coupling reveal that the Fm[3 with combining macron]m 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.

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

Supplementary files

Article information

Article type
Paper
Submitted
02 Nov 2023
Accepted
20 Dec 2023
First published
03 Jan 2024
This article is Open Access
Creative Commons BY-NC license

RSC Adv., 2024,14, 1216-1228

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

X. Sun, M. Chen, X. Dou, N. Li, T. Wang and T. Song, RSC Adv., 2024, 14, 1216 DOI: 10.1039/D3RA07464A

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