Ab-initio Calculations of Structural, Electronic, Elastic and Mechanical Properties of REIn3 and RETl3 (RE= Yb & Lu) Intermetallic Compounds

A theoretical study of structural, electronic and elastic properties of REIn3 and RETl3 (RE = Yb & Lu) intermetallics have been investigated systematically using first principles density functional theory. The calculations are carried out using generalized gradient approximation (PBE-GGA) for the exchange correlation potential. The ground state properties such as lattice parameter (a0), bulk modulus (B) and its pressure derivative (B′) are calculated which show well agreement with the experimental and other available theoretical results. We first time predict elastic constants for these compounds. From energy dispersion curves, it is found that these compounds are metallic in nature. Both of these compounds are found to be ductile in nature in accordance with Pugh’s criteria.. Keywords: Rare-earth; Density functional theory; Elastic constants

First Principles Study of Structural, Electronic, Elastic and Mechanical Properties of GdSn3 and YbSn3 Intermetallic Compounds

First principles study of structural, electronic, elastic and mechanical properties of ferromagnetic GdSn3 and non-magnetic YbSn3 rare-earth intermetallics, which crystallize in AuCu3-type structure, is performed using density functional theory based on full potential linearized augmented plane wave (FP-LAPW) method. The ground state calculations are carried out within PBE-GGA, PBE-sol GGA and LSDA approximations   for the exchange correlation potential. The calculated ground state properties such as lattice constants and bulk moduli agree well with the experiment as well as other theoretical results. We report elastic constants for these compounds for the first time. Both these compounds are found to be ductile in nature. The computed electronic band structures show metallic character. We also report mechanical properties of these compounds for the first time.    Keywords: Rare-earth; Density functional theory; Elastic constants

Ferromagnetism in Mn and Fe Doped LuN: A Potential Candidate for Spintronic Application

Diluted magnetic semiconductor (DMS) materials have gained a lot of attention in the last decade due to their possible use in spintronics. In this chapter, the effect of transition metal (TM) i.e., Mn and Fe doping on the structural, electronic, magnetic as well as optical properties of pure and doped LuN has been presented from the first principles density functional theory (DFT) calculation with the Perdew-Burke-Ernzerhof-generalized gradient approximation (PBE-GGA) and Tran Blaha modified Becke-Johnson potential (TB-mBJ) as correlation potentials. The predicted Curie temperature is expected to be greater than room temperature in order to better understand the ferromagnetic phase stability, which has also been confirmed through the formation and cohesive energies. The calculated lattice constants for perfect LuN (rock-salt structure) are in good agreement with the experimental values. Interestingly, doping of Mn and Fe on pure LuN displays indirect band gap to a direct band gap with half metallic and metallic character. The detailed analyses combined with density of state calculations support the assignment that the Half-magnetism and magnetism are closely related to the impurity band at the origin of the hybridization of transition states in the Mn-doped LuN. Absorption spectra are blue shifted upon increase in dopant contents and absorption peaks are more pronounced in UV region. The refractive index and dielectric constant show increase in comparison to the pure LuN. According to the Penn’s model, the predicted band gaps and static actual dielectric constants vary. These band gaps are in the near visible and ultraviolet ranges, as well as the Lu0.75TM0.25N (TM = Fe, Mn) materials could be considered possible candidates for the production of optoelectronic, photonic, and spintronic devices in the future