Algerian Journal of Renewable Energy and Sustainable Development
Volume 6, Numéro 2, Pages 216-222
2024-12-15
«ab Initio » Study Of The Structural, Electronic, Magnetic And Thermodynamic Properties Of Perovskite Oxide Mosco3
Authors : Baghdad Sehoul . Salah Eddine Bouguerba . Mohammed Sehoul .
Abstract
Perovskite compounds have gained great fame in the field of scientific research due to their well-known properties, which make it suitable for thermoelectric and optoelectronic applications. Allowing these compounds, which are made of alkaline earth metals, it was noted that they have a small energy gap, which classified them as semiconductors, and due to the small energy gap, people of these compounds have been adopted in thermoelectric and optoelectronic applications. In this article, we will attempt to shed light on the compound MoScO3 by studying its structural, electronic, magnetic and thermodynamic properties, using the Linear Augmented Plane Wave (FP-LAPW) method based on density functional theory ( DFT) implemented in the wien2k code. The results obtained showed that the studied compound MoScO3 is stable in the ferromagnetic phase (polarized spin). For the electronic properties, our results indicated that the studied compound MoScO3 has a semi-metallic character also the results show that the compound can be used in spintronic and optoelectronic devices due to the nature of gap found. We completed this work by studying the thermodynamic properties through the heat capacity, the Debye temperature and the Gibbs energy as a function of temperature at different pressures using the Debye quasi-harmonic model
Keywords
ab-initio calculations, GGA, Density functional theory, MoScO3, Thermodynamic properties
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