Study of Structural, Electronic, and Magnetic Properties of NdFeSi Compound

Abstract

In this paper, we have calculated the structure and electronic and magnetic properties of the NdFeSi intermetallic compound with the help of WIEN2K software. It’s based on a theoretical method called the full potential linearized augmented plane wave plus local orbital (FP-LAPW +lo) method based on density functional theory (DFT). The structural properties within the GGA approximation are in terms of the lattice constant, bulk modulus, first derivative of bulk modulus, and minimum volume. All these parameters were found to be almost equal to the experimental data. In this calculation, the electronic properties in terms of band structure, total and partial density of state (TDOS and PDOS) of the NdFeSi compound. The NdFeSi intermetallic compound shows a metallic nature, mainly due to the Nd-f state. In this paper, I focus on the magnetic properties of the NdFeSi compound. Because the magnetic moment of this compound is almost zero, in my calculation, the value of the magnetic moment is 7.02610 µB per unit cell and is ferromagnetic nature.