Abstract
In this work we present under pressure study on NdFeO3 for the first time by using density functional theory. The structural, mechanical optical and thermodynamic analysis shows that compounds under pressure are thermodynamically stable and can be formed experimentally. The results obtained under ambient conditions have matched excellently with available literature which assures the validity and accuracy of our results. The transformation of majority bond shifting from covalent to ionic is observed at 25 GPa pressure and minimum thermal conductivity is found highest, when pressure is 75 GPa. The magnetic properties show fluctuations in magnetic moment of NdFeO3 which is observed around 25 and 75 GPa. While, electronic structure of NdFeO3 remain invariant under pressure. Our study indicates plausible piezoelectricity around 75–100 GPa. The comprehensive analysis on NdFeO3 renders beneficial high pressure magnetic, spintronic and piezoelectric device applications.
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Magnetic materials have increasing demand in spintronics and novel magnetic applications specially when treated under pressure to endure magnetism. In this paper, we have studied the under-pressure influence on the physical attributes of NdFeO3 using density functional theory. The influence of pressure on structural, optical, electro-magnetic and thermo-mechanical properties has been fully justified using stability criterion. In tunning the electronic properties, it is observed that the band gap remains invariant under pressure in both spin channels. However, the magnetism is observed to fluctuate around 25 GPa and 75 GPa. On further investigating the mechanical properties very interesting attributes of the studied compound are observed including plausible piezoelectricity. In thermal properties, high melting and Debye temperature suggest stable ferromagnetism. While anharmonicity in the crystal structure is observed to fluctuate under pressure where the magnetic moment is increasing in the crystal structure. Our findings have matched excellently with available literature. Moreover, the study could be further extended to explore more hidden properties of NdFeO3 experimentally or theoretically. The detailed analysis on NdFeO3 portrays fluctuating magnetism but overall ferromagnetism is remanent under pressure up to 100 GPa. The compound has shown novel attraction towards high-pressure magnetic sensors, especially in spintronic devices.