First-principles calculations to investigate optical, phonon and electronic properties of quaternary sulfides SrRECuS3 (RE = La, Nd, Tm)

• Published in: Inorganic chemistry communications 2024-07, Vol.165, p.112449, Article 112449
• Main Authors: Chernyshev, Vladimir A., Ruseikina, Anna V., Grigoriev, Maxim V., Krylova, Svetlana N., Safin, Damir A.
• Format: Article
• Language: English
• Subjects: Ab initio calculations; Optical properties; Quaternary sulfide; Rare-earth elements; Spectroscopy
• ISSN: 1387-7003; 1879-0259
• DOI: 10.1016/j.inoche.2024.112449

The structure and properties of three layered heterometallic quaternary sulfides SrLaCuS3, SrNdCuS3 and SrTmCuS3 were studied for the first time using ab initio calculations in the stoichiometric and nonstoichiometric approximation. [Display omitted] •Quaternary sulfides SrRECuS3 (RE = La, Nd, Tm) were studied using ab initio calculations.•Calculations were performed in the stoichiometric and nonstoichiometric approximations.•The wavenumbers and types of Raman and “silent” modes at the Г-point were determined.•The elastic constants and elastic moduli of the reported sulfides were calculated. The structure and properties of three layered heterometallic quaternary sulfides SrLaCuS3, SrNdCuS3 and SrTmCuS3 were studied for the first time using first-principles calculations in the stoichiometric and nonstoichiometric approximations. The applied DFT-based computations were performed using a hybrid functional with the contribution of nonlocal exchange in the Hartree-Fock formalism. It was revealed that the nonstoichiometry of SrLaCuS3 and SrNdCuS3 must be considered for modeling phonon spectra, elastic properties and band gaps. The wavenumbers and types of the Raman and “silent” modes at the Г-point were determined. From the analysis of displacement vectors, the degree of participation of ions in each mode was determined. The elastic constants and elastic moduli of the reported sulfides were calculated.