A first-principles study of orthorhombic CeCrO3 is carried out to investigate its structural, electronic, magnetic, elastic, and thermodynamic properties. The results confirm the stability of the orthorhombic perovskite structure. Electronic calcula tions indicate half-metallicity within the GGA and SCAN approximations with a magnetic moment of ~ 8 µB. A systematic GGA + U investigation reveals a transition to a semiconducting state with increasing electron correlation, yielding a band gap of 3.02 eV, in excellent agreement with the experimental optical gap of 3.04 eV. The material exhibits a robust ferro magnetic ground state dominated by Cr moments, with contributions from Ce and O through orbital hybridization. Elastic analysis reveals a stiff, moderately ductile with a poisson’s ratio of 0.266, and anisotropic material, while thermodynamic properties confirm strong bonding and thermal stability. These findings highlight CeCrO3 as a promising candidate for spintronic, magnetoelectric, and multifunctional applications.

العنوان

Journal of Superconductivity and Novel Magnetism

الناشر

Springer-Verlag

بلد الناشر

الولايات المتحدة الأمريكية

Indexing

Thomson Reuters

معامل التأثير

1,8

نوع المنشور

Both (Printed and Online)

المجلد

39

السنة

2026

الصفحات

11