The AiiDA-KKR plugin and its application to high-throughput impurity embedding into a topological insulator

Abstract

The ever increasing availability of supercomputing resources led computer-based materials science into a new era of high-throughput calculations. Recently, Pizzi et al. [Comp. Mat. Sci. 111, 218 (2016)] introduced the AiiDA framework that provides a way to automate calculations while allowing to store the full provenance of complex workflows in a database. We present the development of the AiiDA-KKR plugin that allows to perform a large number of ab initio impurity embedding calculations based on the relativistic full-potential Korringa-Kohn-Rostoker Green function method. The capabilities of the AiiDA-KKR plugin are demonstrated with the calculation of several thousand impurities embedded into the prototypical topological insulator Sb2Te3. The results are collected in the JuDiT database which we use to investigate chemical trends as well as Fermi level and layer dependence of physical properties of impurities. This includes the study of spin moments, the impurity's tendency to form in-gap states or its effect on the charge doping of the host-crystal. These properties depend on the detailed electronic structure of the impurity embedded into the host crystal which highlights the need for ab initio calculations in order to get accurate predictions.

References in corpus (7)

• Quantized Anomalous Hall Effect in Magnetic Topological Insulators
• Materials Cloud, a platform for open computational science
• Impurity states in the magnetic topological insulator V:(Bi,Sb)${}_2$Te${}_3$
• Spin relaxation and spin Hall transport in 5d transition-metal ultrathin films
• Ubiquitous impact of localised impurity states on the exchange coupling mechanism in magnetic topological insulators
• Ab-initio Theory of Fourier-transformed Quasiparticle Interference Maps and Application to the Topological Insulator Bi${}_2$Te${}_3$
• Strong Spin-Orbit Torque effect on magnetic defects due to topological surface state electrons in Bi${}_2$Te${}_3$

Cited by in corpus (8)

• Skyrmionic Spin Structures in Layered Fe5GeTe2 Up To Room Temperature
• Magnetic domain walls of the van der Waals material Fe${}_3$GeTe${}_2$
• Atomic diffusion-induced polarization and superconductivity in topological insulator-based heterostructures
• Inter-orbital Cooper pairing at finite energies in Rashba surface states
• Low-energy modeling of three-dimensional topological insulator nanostructures
• The AiiDA-Spirit plugin for automated spin-dynamics simulations and multi-scale modelling based on first-principles calculations
• Quasiparticle interference on the surface of Bi${}_2$Se${}_3$ terminated (PbSe)${}_5$(Bi${}_2$Se${}_3$)${}_6$
• Density-functional description of materials for topological qubits and superconducting spintronics