ASE2SPRKKR: a unified Python framework integrating the Spin-Polarized Relativistic Korringa-Kohn-Rostoker method into the Atomic Simulation Environment
Authors:
Ridha Eddhib,
Matyáš Novák,
Hubert Ebert,
Aki Pulkkinen,
Ján Minár
Abstract:
The Spin-Polarized Relativistic Korringa-Kohn-Rostoker (SPR-KKR) is an all-electron ab-initio multiple-scattering code that provides unique capabilities for treating chemical disorder, finite-temperature magnetism, relativistic effects, and spectroscopic properties of various types of solids through its fundamental formulation in terms of the single-particle Green's function rather than eigenstate…
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The Spin-Polarized Relativistic Korringa-Kohn-Rostoker (SPR-KKR) is an all-electron ab-initio multiple-scattering code that provides unique capabilities for treating chemical disorder, finite-temperature magnetism, relativistic effects, and spectroscopic properties of various types of solids through its fundamental formulation in terms of the single-particle Green's function rather than eigenstates. We present ASE2SPRKKR, a comprehensive Python interface that integrates SPR-KKR into the Atomic Simulation Environment (ASE), making SPR-KKR more accessible, streamlined, and uniform. Our implementation extends the ASE's Atoms object to handle fractional site occupations for coherent-potential-approximation calculations while maintaining full compatibility with ASE's extensive ecosystem of structure builders, optimizers, and analysis tools. Automated input generation with validation, comprehensive output parsing, and direct MPI support enable seamless integration into high-throughput and multi-method workflows. We demonstrate the interface through representative applications: semi-infinite surface calculations reproducing Rashba-split Au(111) surface states; one-step photoemission modeling capturing matrix-element effects; exchange-parameter extraction for atomistic spin dynamics; and X-ray absorption spectroscopy including magnetic circular dichroism. Beyond these demonstrations, ASE2SPRKKR is designed with transferability as a first-class concern. By grounding its architecture in FAIR principles of Findability, Accessibility, Interoperability, and Reusability, it establishes a replicable blueprint for bringing other specialized Green's function and first-principles codes into the collaborative, reproducible workflows that modern materials discovery requires.
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Submitted 6 August, 2026;
originally announced August 2026.
Manipulating single photon emitter radiative lifetime in transition-metal dichalcogenides through Forster resonance energy transfer to graphene
Authors:
R. Eddhib,
S. Ayari,
A. Hichri,
S. Jaziri
Abstract:
Structural defects can crucially impact the optical response of monolayer (ML) thick materials as they enable trapping sites for excitons. These trapped excitons appear in photoluminescence spectra as new emissions below the free bright exciton and it can be exploited for single photon emissions (SPE). In this work we outline criteria, within our frame work, by which single photon emission can be…
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Structural defects can crucially impact the optical response of monolayer (ML) thick materials as they enable trapping sites for excitons. These trapped excitons appear in photoluminescence spectra as new emissions below the free bright exciton and it can be exploited for single photon emissions (SPE). In this work we outline criteria, within our frame work, by which single photon emission can be detected in two dimensional materials and we explore how these criteria can be fulfilled in atomically thin transition metal dichalcogenides (TMD). In particular, we model the effect of defects, in accordance with the most common experimental realisations, on the spatial autocorrelation function of the random disorder potential. Moreover, we provide a way to control the radiative lifetime of these emissions by a hybride heterostructrue of the ML TMD with a graphene sheet and a dielectric spacer that enables the Forster resonance energy transfer process. Our work predict that the corresponding SPE quenched radiative lifetime will be in the picosecond range, this time scale is in good agreement with the recently measured exciton lifetime in this heterostructures
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Submitted 9 May, 2021;
originally announced May 2021.