Relativistic embedding

  • Matthew James

Student thesis: Doctoral ThesisPhD


The growing fields of spintronics and nanotechnology have created increased interest in developing the means to manipulate the spin of electrons. One such method arises from the combination of the spin-orbit interaction and the broken inversion symmetry that arises at surfaces and interfaces, and has prompted many recent investigations on metallic surfaces. A method by which surface states, in the absence of spin orbit effects, have been successfully investigated is the Green function embedding scheme of Inglesfield. This has been integrated into a self consistent FLAPW density functional framework based on the scalar relativistic K¨olling Harmon equation. Since the spin of the electron is a direct effect of special relativity, calculations involving the spin orbit interaction are best performed using solutions of the Dirac equation. This work describes the extension of Green’s function embedding to include the Dirac equation and how fully relativistic FLAPW surface electronic structure calculations are implemented. The general procedure used in performing a surface calculation in the scalar relativistic case is closely followed. A bulk transfer matrix is defined and used to generate the complex band structure and an embedding potential. This embedding potential is then used to produce a self consistent surface potential, leading to a Green’s function from which surface state dispersions and splittings are calculated. The bulk embedding potential can also be employed in defining channel functions and these provide a natural framework in which to explore transport properties. A relativistic version of a well known expression for the ballistic conductance across a device is derived in this context. Differences between the relativistic and nonrelativistic methods are discussed in detail. To test the validity of the scheme, a fully relativistic calculation of the extensively studied spin orbit split L-gap surface state on Au(111) is performed, which agrees well with experiment and previous calculations. Contributions to the splitting from different angular momentum channels are also provided. The main advantages of the relativistic embedding method are the full inclusion of the spin orbit interaction to all orders, the true semi infinite nature of the technique, allowing the full complex bands of the bulk crystal to be represented and the fact that a only small number of surface layers is needed in comparison to other existing methods.
Date of Award1 Sept 2010
Original languageEnglish
Awarding Institution
  • University of Bath
SupervisorSimon Crampin (Supervisor)


  • Green's function
  • AU(111)
  • electronic structure
  • Dirac equation
  • relativistic

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