Camarasa-Gomez, Maria and Hernangomez-Perez, Daniel and Evers, Ferdinand (2024) Spin-Orbit Torque in Single-Molecule Junctions from ab Initio. JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 15 (21). pp. 5747-5753. ISSN 1948-7185,
Full text not available from this repository. (Request a copy)Abstract
The use of electric fields applied across magnetic heterojunctions that lack spatial inversion symmetry has been previously proposed as a nonmagnetic means of controlling localized magnetic moments through spin-orbit torques (SOT). The implementation of this concept at the single-molecule level has remained a challenge, however. Here, we present first-principles calculations of SOT in a single-molecule junction under bias and beyond linear response. Employing a self-consistency scheme invoking density functional theory and nonequilibrium Green's function theory including spin-orbit interaction, we compute the change of the magnetization with the bias voltage and the associated current-induced SOT. Within the linear regime our quantitative estimates for the SOT in single-molecule junctions yield values similar to those known for magnetic interfaces. Our findings contribute to an improved microscopic understanding of SOT in single molecules.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | DENSITY-FUNCTIONAL THEORY; MAGNETIC MULTILAYER; DRIVEN; SPINTRONICS; EXCITATION; TRANSPORT; |
| Subjects: | 500 Science > 530 Physics |
| Divisions: | Physics > Institute of Theroretical Physics > Chair Ferdinand Evers |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 29 Jul 2025 11:43 |
| Last Modified: | 29 Jul 2025 11:43 |
| URI: | https://pred.uni-regensburg.de/id/eprint/64238 |
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