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arXiv · 1812.11632

Calculating Bardeen-Cooper-Schrieffer and Magnetic Superstructure Electronic States with $\Theta\Phi$

Evgeny Plekhanov·Andrei Tchougréeff·Richard Dronskowski
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Abstract

We propose the $\Theta\Phi$ (Theta-Phi) package which addresses two of the most important extensions of the essentially single-particle mean-field paradigm of the computational solid state physics: the admission of the Bardeen-Cooper-Schrieffer electronic ground state and allowance of the magnetically ordered states with an arbitrary superstructure (pitch) wave vector. Both features are implemented in the context of multi-band systems which paves the way to an interplay with the solid state quantum physics packages eventually providing access to the first-principles estimates of the relevant matrix elements of the model Hamiltonians derived from the standard DFT calculations. Several examples showing the workability of the proposed code are given.

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Evgeny Plekhanov, Andrei Tchougréeff, Richard Dronskowski. 2018-12-30. Calculating Bardeen-Cooper-Schrieffer and Magnetic Superstructure Electronic States with $\Theta\Phi$. https://arxiv.org/abs/1812.11632

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