@article{b9e0f59fa2b143f88b47a5c9f26622c9,
title = "Theoretical evidence for the Peierls transition in",
abstract = "We show by advanced electronic structure calculations that essentially is a Peierls-type material. After simulating the rutile as well as the body-centered tetragonal phase with the Bethe-Salpeter equation, we are able to reproduce the experimental values for the electronic properties without adding correlations. Our calculation includes only excitonic corrections and no further interactions. The principal indirect gap is between and and is found to be 0.98 eV, the direct gap at the point amounts to 1.35 eV. We found the rutile structure to be anisotropic, with nesting vectors in the Fermi surfaces in the and planes.",
author = "Kathrin Kulmus and Sibylle Gemming and Michael Schreiber and Dimitar Pashov and Swagata Acharya",
note = "Funding Information: We gratefully acknowledge the technical support and fruitful discussions with the group of Mark van Schilfgaarde at King's College London. K.K. acknowledges the financial support by the InProTUC project of the TU Chemnitz. S.A. is supported by the ERC Synergy Grant, project 854843 FASTCORR (Ultrafast dynamics of correlated electrons in solids). Publisher Copyright: {\textcopyright}2021 American Physical Society Copyright: Copyright 2021 Elsevier B.V., All rights reserved.",
year = "2021",
month = jul,
day = "15",
doi = "10.1103/PhysRevB.104.035128",
language = "English",
volume = "104",
journal = "Physical Review B",
issn = "2469-9950",
publisher = "American Physical Society",
number = "3",
}