A Computational Study of Pressure-Induced Melting in LaFeO₃: Using DFT and Semi-Empirical Model

Srivastava, Abhay Prakash; Pandey, Brijesh Kumar

doi:10.22036/pcr.2025.537079.2712

A Computational Study of Pressure-Induced Melting in LaFeO₃: Using DFT and Semi-Empirical Model

Document Type : Regular Article

Authors

Abhay Prakash Srivastava ¹

Brijesh Kumar Pandey ²

¹ Department of Applied Science and Humanities, Goel Institute of Technology and Management, Lucknow (UP), India

² Department of Physics & Material Science, Madan Mohan Malviya University of Technology, Gorakhpur (UP), India

https://doi.org/10.22036/pcr.2025.537079.2712

Abstract

In this study, we employed Density Functional Theory within the Generalized Gradient Approximation using the Vienna Ab initio Simulation Package first to optimize the structure and then compute its thermodynamic properties at hydrostatic pressures reaching 100 GPa. We determined the pressure-dependent bulk modulus and compression. Further, these values informed estimations of the melting temperature, which used semi-empirical melting relations based on the Lindemann criterion, revealing a clear trend: increased pressure correlates with an increase in melting temperature. It is found that there is good agreement between the Density Function Theory predictions and the equation of state-based models. This research not only contributes to our understanding of LaFeO₃’s behaviour in extreme environments but also demonstrates the effectiveness of equation of state models, offering reliable and cost-effective alternatives to computationally intensive first-principles simulations for predicting melting trends under high-pressure conditions.

Graphical Abstract