Investigation of thermodynamic, magnetic, structural and electronic properties of full-Heusler Co2TiZ (Z=Si,Ge,Sn) alloys

Abstract

Our expedition into the domain of materials science was an immersive journey, where we tapped into the dynamic synergy between density functional theory (DFT) and the FP-LAPW method. Guided by the enigmatic allure of full-Heusler Co2TiZ (Z=Si, Ge, Sn) alloys, our inquiry embarked on a quest marked by extensive analysis and profound discovery. Throughout this meticulous odyssey, we meticulously unraveled the complex tapestry woven by the structural, magnetic, and electronic properties inherent in both cubic CuHg2Ti-type and AlCu2Mn-type structures. Among the myriad revelations unearthed in our expedition, none stood as starkly as the remarkable stability exhibited by the ferromagnetic state, a stark departure from its nonmagnetic counterpart. This stability was further underscored by the presence of integer magnetic moments, serving as a defining characteristic of the ferromagnetic state. As our journey into the heart of materials science progressed, we peeled back layers of complexity to reveal a fascinating dichotomy within the density of states and band structure. Here, we witnessed a symphony of contrasting behaviors: while majority spins embraced semiconductor characteristics, minority spins danced to the metallic tune, painting a vivid portrait of the alloys' intrinsic half-metallic essence. Leveraging the GGA-PBE methodology, our investigation meticulously probed both fundamental and half-metallic gaps, thus unveiling a comprehensive portrait of the materials' electronic landscape. Moreover, our inquiry meticulously preserved a direct band gap at the X → X point, an essential facet imbued with profound implications for the materials' optoelectronic attributes. These insights, far from being confined to the realm of academic curiosity, serve as catalysts for transformative progress in materials design and optimization. By unraveling the intricate interplay between structure and electronic behavior, our findings lay a sturdy foundation for pioneering applications across diverse fields such as spintronics, catalysis, and energy conversion. In summation, our odyssey stands as a beacon guiding the way toward a new epoch of functional materials, poised to transcend the boundaries of technological innovation and unleash unprecedented capabilities across multifarious domains.