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Ab initio Investigation of the structure and electronic properties of normal spinel Fe2SiO4

Chiromawa, Idris Muhammad and Shaari, Amiruddin and Razali, Razif and Ahams, Summanuwa Timothy and Abdullahi, Mikailu (2021) Ab initio Investigation of the structure and electronic properties of normal spinel Fe2SiO4. Malaysian Journal of Fundamental and Applied Sciences, 17 (2). pp. 195-201. ISSN 2289-599X


Official URL: http://dx.doi.org/10.11113/mjfas.v17n2.2018


Transition metal spinel oxides have recently been predicted to create efficient transparent conducting oxides for optoelectronic devices. These compounds can be easily tuned by doping or defect to adapt their electronic or magnetic properties. However, their cation distribution is very complex and band structures are still subject to controversy. We propose a complete density functional theory investigation of fayalite (Fe2SiO4) spinel, using Generalized Gradient Approximation (GGA) and Local Density Approximation (LDA) in order to explain the electronic and structural properties of this material. A detailed study of their crystal structure and electronic structure is given and compared with experimental data. The lattice parameters calculated are in agreement with the lattice obtained experimentally. The band structure of Fe2SiO4 spinel without Coulomb parameter U shows that the bands close to Fermi energy appear to be a band metal, with four iron d-bands crossing the Fermi level, in spite of the fact that from the experiment it is found to be an insulator.

Item Type:Article
Uncontrolled Keywords:DFT, structural properties, transparent conducting oxides
Subjects:Q Science > QC Physics
ID Code:94037
Deposited By: Yanti Mohd Shah
Deposited On:28 Feb 2022 21:31
Last Modified:28 Feb 2022 21:31

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