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Part B: Condensed Matter Physics

Phase stability and physical properties of lanthanum dicarbide under pressure

, , ORCID Icon, &
Pages 969-986 | Received 06 Aug 2022, Accepted 30 Jan 2023, Published online: 21 Feb 2023
 

ABSTRACT

First-principles calculations of electronic parameters, mechanical and dynamical stabilities on superconducting properties of the body-centered tetragonal intermetallic lanthanum dicarbide LaC2 have been reported at zero and high pressures. The investigated properties have been established through both full-potential-linearized augmented plane wave (FP-LAPW) and plane-wave pseudopotential (PW-PP) approaches, in conjunction with the generalized gradient approximation (GGA). Our investigations validate that the LaC2 crystal has a mechanical and dynamical stability under normal conditions. The generalised mechanical stability criteria applied to compressed LaC2, suggest that the compound remains stable for pressures below 18.30 GPa. The evaluated superconducting critical temperature Tc and the electron–phonon coupling parameter λ at zero pressure are found to be in excellent concordance with the experimental data. Furthermore, at elevated pressures, Tc and λ are predicted to decrease and the normalised specific heat jump remains unchanged.

Disclosure statement

No potential conflict of interest was reported by the author(s).

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