<?xml version='1.0' encoding='utf-8'?> <oai_dc:dc xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:oai_dc="http://www.openarchives.org/OAI/2.0/oai_dc/" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd"> <dc:creator>Gorni, Tommaso</dc:creator> <dc:creator>Baseggio, Oscar</dc:creator> <dc:creator>Delugas, Pietro</dc:creator> <dc:creator>Timrov, Iurii</dc:creator> <dc:creator>Baroni, Stefano</dc:creator> <dc:date>2023-06-22</dc:date> <dc:description>The nature of the gap observed at the zone border in the spin excitation spectrum of CrI₃ quasi-two-dimensional single crystals is still controversial. We perform first-principles calculations based on time-dependent density functional perturbation theory, which indicate that the observed gap results from a combination of spin-orbit and interlayer interaction effects. The former give rise to the anisotropic spin-spin interactions that are responsible for its very existence, while the latter determine both its displacement from the K point of the Brillouin zone, due to the in-plane lattice distortions induced by them, and an enhancement of its magnitude, in agreement with experiments and previous theoretical work based on a lattice model.</dc:description> <dc:identifier>https://archive.materialscloud.org/record/2023.97</dc:identifier> <dc:identifier>doi:10.24435/materialscloud:rb-24</dc:identifier> <dc:identifier>mcid:2023.97</dc:identifier> <dc:identifier>oai:materialscloud.org:1807</dc:identifier> <dc:language>en</dc:language> <dc:publisher>Materials Cloud</dc:publisher> <dc:rights>info:eu-repo/semantics/openAccess</dc:rights> <dc:rights>Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights> <dc:subject>CrI3</dc:subject> <dc:subject>magnons</dc:subject> <dc:subject>TDDFT</dc:subject> <dc:subject>Dirac cone</dc:subject> <dc:subject>Quantum ESPRESSO</dc:subject> <dc:subject>MARVEL</dc:subject> <dc:title>First-principles study of the gap in the spin excitation spectrum of the CrI₃ honeycomb ferromagnet</dc:title> <dc:type>Dataset</dc:type> </oai_dc:dc>