We presented the results of various aspects related to structural, elastic,electronic, dynamic, and magnetic parameters of cubic perovskite CeCrO3 by means ofthe full-potential linearized augmented plane wave (FP-LAPW) approach. Thecalculation of the unit cell volume against the total energy curve confirms thatCeCrO3 exhibits higher energetic stability in the ferromagnetic (FM) order. Calculatedstructural aspects at equilibrium demonstrate excellent similarity to present information,lending credibility to our results. Moreover, monocrystalline elastic constants have beenanalyzed numerically. These constants provide insights into several related properties,including elastic anisotropy, mechanical stability, and several polycrystalline elastic aspects. Furthermore, the phonon dispersioncurves 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 Eg = 3.00 and 3.13eV for the HM state within generalized gradient approximations Perdew−Burke−Ernzerhof (GGA-PBE) and Tran−Blaha modifiedBecke−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 momentaligns fit the theoretical findings available in the literature

Title

ACS

Publisher

ACS

Publisher Country

United States of America

Indexing

Scopus

Impact Factor

2.7

Publication Type

Both (Printed and Online)

Volume

--

Year

2024

Pages

--