DOE OSTI2022
Here, in this work, the structural, optical, and electronic properties of rare-earth perovskites of the general formula R CrO 3 , where R represents the rare-earth Gd, Tb, Dy, Ho, Er, and Tm, have been studied in detail. These compounds were synthesized through a facile citrate route. X-ray diffraction, Raman spectroscopy, and UV-Visible spectroscopy were utilized to reveal the structural evolutions in R CrO 3 . The lattice parameters, Cr 3+ –O 2 –Cr 3+ bond angle, and CrO 6 octahedral distortions were found to strongly depend on the ionic radii of R . First-principles calculations based on density-functional theory within the generalized gradient approximation (GGA) of Perdew-Burke-Ernzerhof (PBE) and strongly constrained and appropriately normed (SCAN) meta-GGA were also employed to calculate the structural and electronic properties of R CrO 3 . The ground-state energy, lattice constants, electronic structures, and density of states of R CrO 3 were calculated. These provide some insights into the electronic characteristics of the R CrO 3 compounds. The calculated values of lattice parameters and band gaps with Hubbard U correction (SCAN+ U ) agree well with values measured experimentally and show more accuracy in predicting the ground-state crystal structure and band structure compared to PBE+ U approximation. The band gap of R CrO 3 is found to be independent of the ionic radii of R from both experiments and calculations.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗