Magnetic stability, Fermi surface topology, and spin-correlated dielectric response in monolayer 1T-CrTe2

We have carried out density-functional theory (DFT) calculations to study the magnetic stability of both ferromagnetic (FM) and anti-ferromagnetic (AFM) states in monolayer 1T-CrTe2. Our results show that the AFM order is lower in energy and thus is the ground state. By tuning the lattice parameters...

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Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2024-11, Vol.26 (46), p.28849-28857
Main Authors: Elrashidy, Ahmed, Jia-An, Yan
Format: Article
Language:English
Subjects:
Anisotropy
Charge density waves
Density functional theory
Electron spin
Fermi surfaces
Ferromagnetism
Lattice parameters
Monolayers
Spin density waves
Surface stability
Topology
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Summary:We have carried out density-functional theory (DFT) calculations to study the magnetic stability of both ferromagnetic (FM) and anti-ferromagnetic (AFM) states in monolayer 1T-CrTe2. Our results show that the AFM order is lower in energy and thus is the ground state. By tuning the lattice parameters, the AFM order can transition to the FM order, in good agreement with experimental observation. We observe a commensurate spin density wave (SDW) alongside the previously predicted charge density wave (CDW), and attribute the AFM order to the SDW. The SDW order leads to distinct hole and electron Fermi pockets and a pronounced optical anisotropy, suggesting quasi-one-dimensional behavior in this material.
ISSN:1463-9076
1463-9084
1463-9084
DOI:10.1039/d4cp02724h