Simulation of Magnetic Phenomena at Realistic Interfaces

  • Sergiy Grytsyuk

Student thesis: Doctoral Thesis


In modern technology exciting developments are related to the ability to understand and control interfaces. Particularly, magnetic interfaces revealing spindependent electron transport are of great interest for modern spintronic devices, such as random access memories and logic devices. From the technological point of view, spintronic devices based on magnetic interfaces enable manipulation of the magnetism via an electric field. Such ability is a result of the different quantum effects arising from the magnetic interfaces (for example, spin transfer torque or spin-orbit torque) and it can reduce the energy consumption as compared to the traditional semiconductor electronic devices. Despite many appealing characteristics of these materials, fundamental understanding of their microscopic properties and related phenomena needs to be established by thorough investigation. In this work we implement first principles calculations in order to study the structural, electric, and magnetic properties as well as related phenomena of two types of interfaces with large potential in spintronic applications: 1) interfaces between antiferromagnetic 3d-metal-oxides and ferromagnetic 3d-metals and 2) interfaces between non-magnetic 5d(4d)- and ferromagnetic 3d-metals. A major difficulty in studying such interfaces theoretically is the typically large lattice mismatch. By employing supercells with Moir e patterns, we eliminate the artificial strain that leads to doubtful results and are able to describe the dependence of the atomic density at the interfaces on the component materials and their thicknesses. After establishing understanding about the interface structures, we investigate the electronic and magnetic properties. A Moir e supercell with transition layer is found to reproduce the main experimental findings and thus turns out to be the appropriate model for simulating magnetic misfit interfaces. In addition, we systematically study the magnetic anisotropy and Rashba band splitting at non-magnetic 5d(4d) and ferromagnetic 3d-metal interfaces and their dependences on aspects such as interdiffusion, surface oxidation, thin film thickness and lattice mismatch. We find that changes of structural details strongly alter the electronic states, which in turn influences the magnetic properties and phenomena related to spin-orbit coupling. Since the interfaces studied in this work have complex electronic structures, a computational approach has been developed in order to estimate the strength of the Rashba band splitting below and at the Fermi level. We apply this approach to the interfaces between a Co monolayer and 4d (Tc, Ru, Rh, Pd, and Ag) or 5d (Re, Os, Ir, Pt, and Au) transition metals and find a clear correlation between the overall size of the band splitting and the charge transfer between the d-orbitals at the interface. Furthermore, we show that the spin splitting at the Fermi surface scales with the induced orbital moment weighted by the strength of the spin-orbit coupling.
Date of AwardFeb 4 2016
Original languageEnglish (US)
Awarding Institution
  • Physical Sciences and Engineering
SupervisorUdo Schwingenschloegl (Supervisor)


  • Magnetic Interfaces
  • Rashba Effect
  • DFT
  • Lattice Mismatch
  • Spintronic

Cite this