Investigating the influence of exchange correlation functionals on the electronic structure and magnetic properties of L10-MnAl compound: A comparative study of LDA and GGA functionals

Abstract

The L1₀-MnAl compound exhibits excellent magnetic properties, offering potential as a bridge between hard ferrites and rare-earth--based permanent magnets. A deep understanding of its electronic structure and magnetic properties is essential, and density functional theory (DFT) is a key tool for predicting material behavior at the atomic level. In DFT, the choice of exchange-correlation functional significantly influences the accuracy of calculated properties, as it governs electron interactions. This study investigates the structural and magnetic properties of L1₀-MnAl using two exchange-correlation functionals: the Local Density Approximation (LDA) and the Generalized Gradient Approximation (GGA). Results show that GGA provides greater accuracy in describing the electronic structure and magnetic behavior of L1₀-MnAl compared to LDA.