Structural, electronic, magnetic and thermodynamic properties of LaFeSi, GdFeSi and TbFeSi nano-layers using first-principles calculations

Abstract

Our previous study of XFeSi (X = La, Gd, Tb) bulks shows that Fe atom has negligible contribution to the magnetic properties of these compounds. In this paper, the contribution of Fe atom to the magnetic properties of XFeSi (X = La, Gd, Tb) nano-layers is investigated. The calculated results are performed based on the density functional theory. The exchange–correlation potential is calculated using generalized gradient approximation and generalized gradient approximation plus Hubbard parameter. The structural, electronic and magnetic properties of XFeSi (X = La, Gd, Tb) nano-layers are investigated in the presence of spin–orbit coupling. The calculated results are compared with the corresponding results of their bulks. Furthermore, the thermodynamic properties of these nano-layers are investigated using the quasi-harmonic Debye model. The bulk modulus, Debye temperature, specific heat at constant pressure and volume and thermal expansion coefficient of these nano-layers are calculated and compared with the corresponding results of their bulks. © 2018, Indian Association for the Cultivation of Science.