Venerdì 8 marzo 2019
Sala Seminari, Piano I, Edificio U5 – via Roberto Cozzi 55, Milano
Relatore: Tatsuki Oda – Institute of Science and Engineering, Kanazawa University, Japan
Titolo: Recent development in the non-collinear spin density functional approach
Abstract. We have developed a first-principles electronic structure calculation method. This employs the spin density functional theory and allows us to treat non-collinear magnetic structures and/or fully-relativistic (including spin-orbit interaction) effects. This level of approximation keeps a non-empirical approach and thus, may sometimes be called first-principles. We had applied these approaches to small magnetic clusters and the liquid oxygen. To my knowledge the latter work is still only one application of first-principles molecular dynamics simulation with non-collinear magnetic structure for disordered atomic structure . In this decade, developments of the approach have been devoted to the introduction of spin-orbit interaction, the application of external electric field to slab systems. Such development may contribute to spin electronics (spintronics) applications [2,3]. Recently, our laboratory has implemented the van der Waals density functional approach within our conventional computational code . This approach successfully includes the dispersion force acting on molecules in a non-empirical way and enables us to access to a much wide range of target systems.
In the presentation, I will introduce some recent developments and applications in the non-collinear spin approach and applications , and discuss perspectives.
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