Calculating Bardeen-Cooper-Schrieffer and Magnetic Superstructure Electronic States with $\Theta\Phi$
Abstract
We propose the (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.
Keywords
Cite
@article{arxiv.1812.11632,
title = {Calculating Bardeen-Cooper-Schrieffer and Magnetic Superstructure Electronic States with $\Theta\Phi$},
author = {Evgeny Plekhanov and Andrei Tchougréeff and Richard Dronskowski},
journal= {arXiv preprint arXiv:1812.11632},
year = {2019}
}
Comments
27 pages, 6 figures, {\Theta}{\Phi} reference paper