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 (19)

• Topological Insulators
• Experimental Observation of the Quantum Anomalous Hall Effect in a Magnetic Topological Insulator
• Quantized Anomalous Hall Effect in Magnetic Topological Insulators
• Majorana Zero Modes and Topological Quantum Computation
• AiiDA: Automated Interactive Infrastructure and Database for Computational Science
• Materials Cloud, a platform for open computational science
• Effective Coulomb interaction in transition metals from constrained random-phase approximation
• Crystal Structure and Chemistry of Topological Insulators
• Stability, Electronic and Magnetic properties of magnetically doped topological insulators Bi2Se3, Bi2Te3 and Sb2Te3
• Systematics of electronic and magnetic properties in the transition metal doped Sb${}_2$Te${}_3$ quantum anomalous Hall platform
• Tuning the Dirac point to the Fermi level in the ternary topological insulator (Bi${}_{1-x}$Sb${}_x$)${}_2$Te${}_3$
• 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
• Fermi surfaces, spin-mixing parameter, and colossal anisotropy of spin relaxation in transition metals from ab initio theory
• Ubiquitous impact of localised impurity states on the exchange coupling mechanism in magnetic topological insulators
• Mesoscopic electron focusing in topological insulators
• Ab-initio Theory of Fourier-transformed Quasiparticle Interference Maps and Application to the Topological Insulator Bi${}_2$Te${}_3$
• Lifetime and surface-to-bulk scattering off vacancies of the topological surface state in the three-dimensional strong topological insulators Bi2Te3 and Bi2Se3
• 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