Magnetic Anisotropy and Magnetic Relaxation of SMM/SIM Systems Theoretical Study

Dear Colleagues,

Molecule-based magnetic materials are quite fascinating due to their exciting physics/chemistry in fundamental research and promising technological applications in several areas, including information storage devices, molecular Q-bits, and spintronic devices. Magnetic anisotropy and observance of the slow relaxation of magnetization phenomena has become a field of intensive interdisciplinary research. Molecular modeling using high-level quantum chemistry calculations has played a pivotal role in developing a thorough understanding of magnetic anisotropy and the origin of magnetic relaxation in SMMs. In the past decade, theoretical calculations have emerged as a powerful tool in the field of molecular magnetism to explore the origin of magnetic anisotropy in SMMs/SIMs, providing hints to achieve large barrier height for SMMs, developing robust magnetostructural correlations for magnetic anisotropy and zero-field splittings, modeling relaxation pathways (Raman, Orbach), and exploration of spin-vibronic effects and its implications on magnetic relaxation pathways.

The aim of this Special Issue, “Magnetic Anisotropy and Magnetic Relaxation of SMM/SIMs Theoretical Study”, is to provide an overview of recent theoretical development and its applications to study magnetic anisotropy and magnetic relaxation in SMMs/SIMs. This thematic issue aims to provide a theoretical perspective for newcomers to explore the molecular modeling techniques involved in the area of transition metal, lanthanide, and actinide-based single-ion magnets/single-molecule magnets. Here, we are seeking research papers, tutorials, and mini-reviews on theoretical approaches to model magnetic anisotropy and magnetic relaxation in molecule-based magnetic materials.

Prof. Dr. Bing Yin
Dr. Saurabh Kumar Singh
Guest Editors

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• magnetic anisotropy
• magnetic relaxation
• wavefunction methods
• CASSCF/CASPT2
• density functional methods
• spin–vibronic coupling
• single-ion magnets
• transition metals
• lanthanides
• actinides
• slow relaxation
• zero-field splitting