Synthesis, Structural, Electronic, Magnetic, Optical and Thermoelectric Properties of XPd2Bi (X = Tb, Dy, Ho) for Spintronics Devices

• Published in: Brazilian journal of physics 2023-10, Vol.53 (5), Article 117
• Main Authors: Addou, Oussama, Benyahia, Karima, Touia, Amina
• Format: Article
• Language: English
• Subjects: Absorptivity; Condensed Matter; Dysprosium; Electrical resistivity; Electronic properties; Ferromagnetic phases; Ferromagnetism; Hall effect; Lattice parameters; Magnetic moments; Magnetic permeability; Magnetic properties; Mathematical analysis; Optical properties; Physics; Physics and Astronomy; Plane waves; Polarization (spin alignment); Refractivity; Spintronics; Thermal conductivity; Thermoelectricity
• ISSN: 0103-9733; 1678-4448
• DOI: 10.1007/s13538-023-01339-0

In this study, we investigated the structural, electronic, magnetic, optical, and thermoelectric properties of XPd 2 Bi (X = Tb, Dy, Ho) compounds using the linearized augmented plane wave at full potential (FP-LAPW) method. We first started with a study of the structural properties of XPd 2 Bi (X = Tb, Dy, Ho) compounds using the three approximations GGA-PBE, GGA-WC, and GGA-PBEsol in order to optimize the exchange term and of correlation. The lattice parameters of these compounds are in good agreement with the experimental results. The results of the structural study of the XPd 2 Bi (X = Tb, Dy, Ho) alloys showed that they are more stable in the ferromagnetic phase than in the non-magnetic phase. According to the electronic properties, the results show that these XPd 2 Bi (X = Tb, Dy, Ho) alloys have a metallic character and are therefore good candidates for spintronics applications. The total and local magnetic moments of XPd 2 Bi (X = Tb, Dy, Ho) alloys are presented. It should be noted that the latter comes mainly from the atoms of Tb-f, Dy-f, and Ho-f atoms. We calculated different optical quantities with spin polarization for the XPd 2 Bi (X = Tb, Dy, Ho) alloys, such as the dielectric function (real and imaginary parts), reflectivity, refractive index, extinction coefficient, absorption coefficient, energy loss function, and optical conductivity. XPd 2 Bi (X = Tb, Dy, Ho) compounds show promising optical properties, making them good candidates for magneto-optical devices. Thermoelectric parameters, such as electrical conductivity, thermal conductivity, magnetic susceptibility, and Hall coefficient, were also calculated as a function of Fermi energy.