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Polarisation, Born Effective Charges, and Topological Invariants via a Berry-Phase Approach

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arxiv 2501.02550 v1 pith:2KX2PVSE submitted 2025-01-05 cond-mat.mtrl-sci physics.chem-ph

Christian Carbogno , Nikita Rybin , Sara Panahian Jand , Alaa Akkoush , Carlos Mera Acosta , Zhenkun Yuan , Mariana Rossi This is my paper · ORCID
classification cond-mat.mtrl-sciphysics.chem-ph
keywords approachberry-phasechargescontributioninvariantstopologicalall-electronarticle
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This paper represents one contribution to a larger Roadmap article reviewing the current status of the FHI-aims code. In this contribution, the implementation of polarization, Born-effective charges and topological invariants using a Berry-phase approach in a all-electron, numeric atom-centered orbitals framework is summarized. Guidelines on usage and links to tutorials are provided.

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