Calculation of DFT Spin-Orbit Spillage with Quantum ESPRESSO

Abstract:This work describes the calculation of spin-orbit spillage from a crystal structure. Spin-orbit spillage provides a measure of the likelihood that a material has topological character. The spillage also provides the reference quantity for the machine-learning classifier of Choudhary et al., which predicts whether the spillage exceeds a specified threshold rather than the calculation of its numerical value directly. The complete computation workflow was applied to the insulating compound BaMg2Bi2, yielding a spillage of 2.094 compared with the published VASP spillage of 2.075, corresponding to a difference of 0.9%. The calculation is described in terms of two Quantum ESPRESSO (QE) calculations of spillage performed with and without spin-orbit coupling, the role of relativistic pseudopotentials, and the subsequent wavefunction-overlap analysis. The limitations of the same calculation procedure for semimetals are also examined.

Materials Science (cond-mat.mtrl-sci); Quantum Physics (quant-ph)

arXiv:2609.04517 [cond-mat.mtrl-sci]

(or arXiv:2609.04517v1 [cond-mat.mtrl-sci] for this version)

https://doi.org/10.48550/arXiv.2609.04517 Focus to learn more arXiv-issued DOI via DataCite (pending registration)

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