From Molecular Spin-Orbit Torque to van der Waals Materials: A Density Functional Theory Story

DIPC Seminars

Maria Camarasa Gomez
Weizmann Institute of Science, Israel
In-person seminar: Donostia International Physics Center
Stefan Kurth
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From Molecular Spin-Orbit Torque to van der Waals Materials: A Density Functional Theory Story

In recent years, there has been widespread and intense interest in the determination of electronic structure and optical properties of molecular systems and two- dimensional van der Waals (vdW) materials. This is due to their potential impact in a vast number of scientific fields and applications, ranging from nanoelectronics to photovoltaic and photocatalytic applications. Accurately predicting these properties from first principles is an outstanding challenge. In this talk, I will discuss how two of these challenges can be overcome using density functional theory (DFT). First, I will show how to self-consistently determine out-of-equilibrium electronic transport properties and spin effects, in which spin-orbit (SO) coupling is key, in single-molecule junctions. I will discuss the case of SO torques that can be used to manipulate magnetic moments in vanadocene single-molecule junctions [1]. Next, I will present how to accurately determine the electronic structure, as well as the optical absorption spectra of low- dimensional vdW materials with DFT and screened range- separated hybrid functionals. The parameters defining these functionals are material- and structure-dependent. I will demonstrate the process of obtaining these parameters for prototypical vdW materials, achieving a level of accuracy comparable to that of ab initio many-body perturbation theory [2].

[1] M. Camarasa-Gómez, D. Hernangómez-Pérez, and F. Evers, Ab initio spin-orbit torque in non-equilibrium single- molecule junctions (to be submitted).
[2] M. Camarasa-Gómez, A. Ramasubramaniam, J. B. Neaton, L. Kronik, Phys. Rev. Materials 7, 104001 (2023).