Razia Abdul Majid Qureshi, Altaf Ur Rahman, Muhammad Sajjad, N A Noor, Sohail Mumtaz, A Ibrahim, A Laref
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引用次数: 0
Abstract
Recent advances in the precise control of electromagnetic and transport properties, and the miniaturization of electronic devices, have introduced new prospects in the development of practical quantum computing. Double perovskites have gained particular attention in spintronic applications due to their structural stability, non-toxicity, and inherent spin polarization. In this study, we explore the effect of Ru 4d-electrons on the magnetic properties of Ba2XRuO6 (X = Y, Lu, Sc) using first-principles calculations within the WIEN2k framework. The calculated lattice constants for Ba2XRuO6 (X = Y, Lu, Sc) using PBEsol-GGA are comparable to reported experimental values. The calculated formation energies (ΔHf) of -2.88, -2.61, and -2.43 eV (for X = Y, Lu, and Sc, respectively) confirm thermodynamic stability. Band structure and density of states analyses reveal that all compounds are ferromagnetic semiconductors. All compounds exhibit ferromagnetic semiconducting behavior, and the bandgap increases with pressure up to 4 GPa. The observed magnetism arises from hybridization effects, crystal-field interactions, and exchange coupling. Optical analysis shows strong visible-light absorption, and transport parameters evaluated from 300 to 800 K highlight notable thermoelectric potential. These findings establish Ba2XRuO6 (X = Y, Lu, Sc) as promising candidates for spintronic and thermoelectric applications.
期刊介绍：
Frontiers in Chemistry is a high visiblity and quality journal, publishing rigorously peer-reviewed research across the chemical sciences. Field Chief Editor Steve Suib at the University of Connecticut is supported by an outstanding Editorial Board of international researchers. This multidisciplinary open-access journal is at the forefront of disseminating and communicating scientific knowledge and impactful discoveries to academics, industry leaders and the public worldwide.
Chemistry is a branch of science that is linked to all other main fields of research. The omnipresence of Chemistry is apparent in our everyday lives from the electronic devices that we all use to communicate, to foods we eat, to our health and well-being, to the different forms of energy that we use. While there are many subtopics and specialties of Chemistry, the fundamental link in all these areas is how atoms, ions, and molecules come together and come apart in what some have come to call the “dance of life”.
All specialty sections of Frontiers in Chemistry are open-access with the goal of publishing outstanding research publications, review articles, commentaries, and ideas about various aspects of Chemistry. The past forms of publication often have specific subdisciplines, most commonly of analytical, inorganic, organic and physical chemistries, but these days those lines and boxes are quite blurry and the silos of those disciplines appear to be eroding. Chemistry is important to both fundamental and applied areas of research and manufacturing, and indeed the outlines of academic versus industrial research are also often artificial. Collaborative research across all specialty areas of Chemistry is highly encouraged and supported as we move forward. These are exciting times and the field of Chemistry is an important and significant contributor to our collective knowledge.
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