Ab initio studies of magnetic and electronic properties of 2D XGeTe3 alloys, where X=Cr, Mn, Fe.

This study presents a thorough investigation of the magnetic and electronic properties of XGeTe3 (X = Cr, Mn, Fe) monolayers and their random alloys, utilizing density functional theory (DFT) with PBE and PBESol functionals, supplemented by Hubbard U corrections. CrGeTe3 exhibits robust ferromagnetic (FM) ordering with a calculated band gap that aligns well with experimental data, highlighting its potential for practical applications. The MnGeTe3 monolayer shows half-metallic (HM) behavior, making it particularly promising for spintronic applications. In contrast, FeGeTe3 reveals an antiferromagnetic (AFM) ground state and potential dynamical instabilities, necessitating further exploration to optimize its electronic properties. For the random alloys, significant modifications in magnetic moments and electronic structures were noted. Specifically, in Cr(1-x)GeMn(x)Te3, magnetic moment disorder suggests complex magnetic ground states beneficial for spintronics. Meanwhile, Cr(1-x)GeFe(x)Te(3) demonstrates strong hybridization effects, indicating its suitability for magnetic sensors and thermoelectric applications. The Fe(1-x)GeMn(x)Te3 system reveals structural challenges at higher Mn concentrations, but its thermodynamic stability supports its potential use in magnetic tunneling junctions. Overall, this research emphasizes the considerable technological prospects of XGeTe3 monolayers and their random alloys, advocating for precise control over magnetic and electronic properties to advance their applications in spintronics, magnetic memory, and thermoelectric devices.

• প্রধান লেখক: Morocho Pogo, Luis David (author)
• বিন্যাস: bachelorThesis
• ভাষা: eng
• প্রকাশিত: 2025
• বিষয়গুলি: Teoría del Funcional de Densidad; Ferromagnetismo; Aleaciones aleatorias; Density-functional theory; Ferromagnetism; Random alloys
• অনলাইন ব্যবহার করুন: http://repositorio.yachaytech.edu.ec/handle/123456789/891