An investigation on the stability of the structural and electronic properties of ErX3 (X=Ga, In and Sn) intermetallic compounds

• Published in: Pramāṇa 2020, Vol.94 (1)
• Main Authors: Shukla, Pushplata, Singh, Sadhna, Sanyal, Sankar P
• Format: Article
• Language: English
• Subjects: Astronomy; Astrophysics and Astroparticles; Charge density; Chemical bonds; Density functional theory; Exchanging; Fermi surfaces; Ferromagnetism; First principles; Intermetallic compounds; Lattice parameters; Magnetic moments; Mathematical analysis; Observations and Techniques; Physics; Physics and Astronomy; Plane waves; Properties (attributes); Rare earth elements; Structural stability
• ISSN: 0304-4289; 0973-7111
• DOI: 10.1007/s12043-020-01948-3

First-principle computations on structural and electronic properties of cubic rare-earth ErX 3 ( X = Ga , In and Sn) intermetallic compounds have been accomplished using the full-potential linearised augmented plane wave (FP-LAPW) method within the framework of density functional theory (DFT). For the exchange correlation, we used local spin density approximation (LSDA) plus Hubbard parameter U ( LSDA + U ) approach because of the strong on-site Coulomb repulsion between the localised RE-4 f states. Calculated ground-state properties such as lattice constant ( a 0 ) and other parameters with exchange correlation functional are found compatible with the experimental results. The electronic properties have been determined in terms of band structures, total and partial density of states (DOSs) and Fermi surfaces, which demonstrate the metallic behaviour of all the compounds. Also, the effect of Hubbard potential on this is discussed in detail. The bonding descriptions of these compounds have also been evaluated from charge density difference plots, which display the presence of metallic and mixed covalent–ionic bonding. The determined magnetic moments explain the ferromagnetic behaviour of these compounds.