ATK教程旋轨耦合导致硅能带劈裂.pdfVIP

Spin-orbit splitting of the silicon band structure — QuantumWise 0.1.1 documentation 10/15/15, 9:30 AM Docs » Tutorials » Spintronics » Spin-orbit splitting of the silicon band structure Spin-orbit splitting of the silicon bandSpin-orbit splitting of the silicon band structurestructure This tutorial will teach you how to take spin-orbit coupling into account in ATK-ATK- DFTDFT calculations. Outline:Outline: We start off with a short introduction to relativistic effetcs in electronic structure theory, including spin-orbit (SO) coupling. You will then study how spin-orbit coupling splits the electronic bands around the silicon Γ-point, leading to the so-called “split-off” valence band and bands with “heavy” and “light” holes. Lastly, you will employ a SO+MGGA method to get not only the correct band splits but also a reliable estimate of the indirect band gap. ! NoteNote Spin-orbit calculations are more expensive than standard LDA or GGA methods and will often require more SCF iterations to converge. Usually, it is therefore more efficient to first do a spin-polarized LDA or GGA ground state calculation, and then use this ground state as an initial guess for the spin- orbit calculation. This procedure reduces the number of spin-orbit SCF steps and significantly reduces the overall computational time. ! WarningWarning Not all pseudopotentials can be used for spin-orbit calculations. The OMX potentials supplied with ATK contains the required SO terms, while the FHI potentials do not. ATK also offers spin-orbit editions of the SG15 pse