Raman spectrum of oxyorthosilicate Lu₂SiO₅: Ab initio calculation

Abstract

Raman spectra of oxyorthosilicate Lu2SiO5 have been computed in the framework of density functional theory with hybrid functionals using molecular orbitals approximation. Results are compared with existing experimental data. With general agreement with experiment, there are differences in some regions of wavenumbers. Analysis of vibrations has been performed using calculated eigenvectors and isotopic substitution method. Optimized crystal structure parameters are in excellent agreement with the experiment with maximum difference less than 2%. Obtained value of the band gap 6.43 eV is also in a good agreement with the literature data (6 eV).

Pressure‐Induced Successive Phase Transitions and Optical Properties in Lu2SiO5

“…According to the group theory, these modes have irreducible representation, Γ = 24Ag + 24Bg, which is in good agreement with previous research. [ 24 ]…”

“…In HPI: C2/c and HPII: P2 1 /c phases, the maximum values of γ in the 267.1 (3) and 288.0 (2) cm −1 modes corresponding to rare earth ions indicate that Lu 3+ has a large displacement under pressure and has a more significant impact on the stability of two phases. [ 24 ] We denote the boundaries of three phases with dashed lines in the left picture of Figure 2b, and the corresponding optical photographs of the chamber environment are shown in the inset. An optical photograph shows a decrease in the transparency of the surrounding environment of a sample with increasing pressure, which is associated with the solidification of PTM.…”

“…According to the group theory, these modes have irreducible representation, Γ = 24Ag þ 24Bg, which is in good agreement with previous research. [24] In situ Raman spectra could provide straightforward information on molecule structural evolution. We found in our experiments that LSO is a challenging crystal for Raman measurements due to its high optical density, which leads to poor scattering efficiency and unavoidable overheating.…”

Recent advances in linear and nonlinear Raman spectroscopy. Part XIII

“…They showed an improved ability of Raman over IR spectroscopy to discriminate arsenate and hydrogen arsenate units . Nazipov and Nikiforov published an ab initio Raman spectrum of oxyorthosilicate Lu 2 SiO 5 using DFT and compared the results favorably to experimental measurements . Rodrigues et al calculated the optical phonons in ordered Ba 2 MgWO 6 perovskite using a short‐range force field model.…”

“…[154] Nazipov and Nikiforov published an ab initio Raman spectrum of oxyorthosilicate Lu 2 SiO 5 using DFT and compared the results favorably to experimental measurements. [155] Rodrigues et al calculated the optical phonons in ordered Ba 2 MgWO 6 perovskite using a short-range force field model. Their modelling provided insights into vibrational modes, enabling correlation between optical phonons, disorder effects, and physical properties for applications.…”