Ab Initio Investigation of the Structural, Elastic, Dynamic, Electronic, and Magnetic Properties of Cubic Perovskite CeCrO3

We presented the results of various aspects related to structural, elastic, electronic, dynamic, and magnetic parameters of cubic perovskite CeCrO₃ by means of the full-potential linearized augmented plane wave (FP-LAPW) approach. The calculation of the unit cell volume against the total energy curve confirms that CeCrO₃ exhibits higher energetic stability in the ferromagnetic (FM) order. Calculated structural aspects at equilibrium demonstrate excellent similarity to present information, lending credibility to our results. Moreover, monocrystalline elastic constants have been analyzed numerically. These constants provide insights into several related properties, including elastic anisotropy, mechanical stability, and several polycrystalline elastic aspects. Furthermore, the phonon dispersion curves obtained from our calculations reveal the existence of soft modes, which suggests the potential metastability of CeCrO₃. Through an analysis of the energy band dispersions, the half-metallic nature of this material is confirmed, such as E_g = 3.00 and 3.13 eV for the HM state within generalized gradient approximations Perdew-Burke-Ernzerhof (GGA-PBE) and Tran-Blaha modified Becke-Johnson (TB-mBJ) calculations, respectively, as well as the FM total magnetic moment of 4.000 μB. Partial density of states (PDOS) aided in identifying the electronic states that contribute to the energy bands. Finally, the computed total magnetic moment aligns fit the theoretical findings available in the literature.