Hidden spin-orbital hexagonal ordering induced by strong correlations in LiVS$_2$
Lewin Boehnke, Alexander I. Lichtenstein, Mikhail I. Katsnelson, Frank, Lechermann
TL;DR
This paper uses advanced first-principles many-body methods to reveal a complex spin-orbital hexagonal ordering in LiVS$_2$, which drives a transition from metallic to insulating phase through intersite trimerization.
Contribution
It introduces a novel entangled spin-orbital ordering in LiVS$_2$ driven by strong correlations, elucidating the microscopic mechanism behind the phase transition.
Findings
Identification of spin-orbital hexagonal ordering (SOHO) in LiVS$_2$
Intersite trimerization as a key transition mechanism
Connection between SOHO and insulating phase formation
Abstract
We present a first-principles many-body analysis of multi-orbital lattice susceptibilities in the metallic phase of the quasi-twodimensional compound LiVS. We base this on advanced correlated electronic structure methods for the -shell to reveal a highly entangled spin-orbital hexagonal ordering (SOHO) bringing about an inherently intersite order parameter for the trimerization transition, which eventually leads to an intriguing insulating phase at low temperature.
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