Ab initio insights into the physical properties of cubic CeFeO3 perovskite

Nazir, Abrar and Ali, Ali B.M. and Khera, Ejaz Ahmad and Sharma, Ramesh and Abu El Maati, Lamia and Sardor, Sabirov and Ismoilov, Mirjalol and Shafiee, Saiful 'Arifin (2026) Ab initio insights into the physical properties of cubic CeFeO3 perovskite. Computational Condensed Matter, 47 (NA). pp. 1-11. ISSN 2352-2143

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Abstract

We used the full-potential linearized augmented plane wave (FP-LAPW) method to study different features of the structural, mechanical, optoelectronic and charge transport behavior, of cubic perovskite CeFeO3. To handle the exchange and correlation potential, we applied two different methods: GGA-PBE and mBJ-GGA. The ferromagnetic (FM) state of CeFeO3 is confirmed to be more stable by comparing total energy variations with changes in unit cell size. To address the exchange and correlation potential, we employed two different approximations: GGA-PBE and mBJ-GGA. The structural and thermodynamic stability was confirmed by the formation energy, cohesive energy and tolerance factor. Analysis of the energy band structure using the GGA-PBE method within the generalized gradient approximation framework confirms the material's metallic properties. Additionally, the enhanced band gap of 2.87 eV has been found for CeFeO3 is calculated using the TB-mBJ approach spin-down channel. According to optical outcomes, the wide range of absorption in the ultraviolet region indicates the potential candidates for optoelectronic applications. Based on magnetic properties, CeFeO3 has a magnetic moment (μB) of 6.000 μB. The integral values of the magnetic moment determine the nature of ferromagnetism (FM). The Boltzmann transport analysis conducted using the BoltzTraP tool examined the thermoelectric characteristics. The compound CeFeO3 showed a figure of merit (ZT) value close to one at room temperature, suggesting it could be used to create very efficient thermoelectric devices.

Item Type:	Article (Journal)
Uncontrolled Keywords:	DFT, Halfmetallicity, Absorption coefficient, Seebeck coefficient
Subjects:	Q Science > QD Chemistry
Kulliyyahs/Centres/Divisions/Institutes (Can select more than one option. Press CONTROL button):	Kulliyyah of Science Kulliyyah of Science > Department of Chemistry
Depositing User:	Dr Saiful 'Arifin Bin Shafiee
Date Deposited:	11 May 2026 12:42
Last Modified:	11 May 2026 12:42
Queue Number:	2026-05-Q3197
URI:	http://irep.iium.edu.my/id/eprint/128822

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