CeGaO₃ structural, electronic, magnetic and mechanical properties have been extensively studied using GGA-PBE
and mBJ-GGA-PBE with density functional theory (DFT). Our results shows that CeGaO₃ exhibits half-metalic
behavior for both cubic and orthorhombic structure, with mBJ-GGA-PBE providing a more accurate prediction
of the delocalized 4f orbitals. Magnetic analysis shows that Ce-f electrons dominate the magnetism, with
increased magnetization in the orthorhombic phase due to the increased localization of f electrons. Furthermore,
calculated elastic constants of both cubic and orthorhombic CeGaO3 indicates its mechanical stability, moreover
examining the anisotropy of both cubic and orthorhombic phases gives us deeper insight into the anisotropic
behavior of the computed mechanical properties. These results contribute to a deeper understanding of CeGaO₃
and have implications for its potential applications in materials science and technology.

Title

Physica B: Condensed Matter

Publisher

Elsevier

Publisher Country

Netherlands

Indexing

Thomson Reuters

Impact Factor

2.8

Publication Type

Both (Printed and Online)

Volume

699

Year

2025

Pages

12