Half-metallicity, magnetic and optical attributes of mechanically stable half-Heusler VSnX (X = Pt, Pd) alloys for spintronics: a DFT study

• Published in: European physical journal plus Vol. 138; no. 8; p. 699
• Main Authors: Firdous, Faiza, Ain, Qurat ul, Qaid, Saif M. H., Yousaf, Masood, Ghaithan, Hamid M., Ahmed, Abdullah Ahmed Ali, Munir, Junaid
• Format: Journal Article
• Language: English
• Published: Berlin/Heidelberg Springer Berlin Heidelberg 10-08-2023; Springer Nature B.V
• Subjects: Alloys; Applied and Technical Physics; Atomic; Complex Systems; Condensed Matter Physics; Crystal structure; Electrons; Energy; Free energy; Heat of formation; Heusler alloys; Magnetic moments; Mathematical and Computational Physics; Mechanical properties; Metallicity; Molecular; Optical and Plasma Physics; Optical properties; Optimization; Optoelectronics; Palladium; Parameters; Physics; Physics and Astronomy; Platinum; Poisson's ratio; Polarization (spin alignment); Regular Article; Spintronics; Theoretical
• ISSN: 2190-5444; 2190-5444
• DOI: 10.1140/epjp/s13360-023-04315-4

Recent developments in spintronics reveal the significance of half-Heusler alloys due to their high spin polarization. Using Wien2k package, half-Heusler VSnX (X = Pt, Pd) alloys have been investigated. The structures are predicted to have most stable in magnetic phases. Furthermore, formation energies and mechanical parameters justify the stability conditions. The bonding nature is determined through Pugh ratio, while the brittle behavior is achieved through Poisson ratio. A half metallic character with indirect band gap (Spin-dn) is achieved for VSnPt and VSnPd alloys. The spin polarization in both alloys is demonstrated through DOS and integer values of magnetic moments. The optical attributes are evaluated through several optical parameters showing absorption in visible and UV regions. The half-metallic response and the optical characteristics reveal that VSnX (X = Pt, Pd) exhibit interesting features for spintronic and optoelectronic technologies.