Turkish Journal of Physics
From stability to spintronics: a comprehensive high-throughput investigation of 2D MF4 Lieb lattices
Abstract
The research on two-dimensional (2D) materials which have intrinsic magnetism and exotic electronic struc tures is an important quest in condensed matter physics. The Lieb lattice offers a unique platform for studying strongly correlated electron phenomena. In this work, we systematically investigated the structural, dynamical, mechanical, electronic, and magnetic properties of monolayer transition metal tetrafluorides (MF4, where M = Ag, Cd, Cr, Cu, Fe, Hf, Mn, Mo, Nb, Ni, Pd, Pt, Rh, Ru, Sc, Ta, Ti, V, W, and Y) arranged in a 2D Lieb lattice, using first-principles calculations based on density functional theory (DFT) with Hubbard (U) corrections. Our calculations showed the dy namical stability of three candidates (MoF4, NbF4, andTaF4) within this materials family through phonon dispersion analysis, and they were also found to be mechanically stable. To investigate their electronic structure, scalar-relativistic (No-SOC) and fully relativistic (SOC) electronic band structures were calculated. As a result, MoF4, NbF4, andTaF4 are found to be metallic. While SOC effects are negligible in MoF4, a pronounced Rashba/Dresselhaus-type splitting is observed in NbF4 andTaF4. This significant splitting, resulting from the heavy elements (Nb, Ta) and broken inversion symmetry inherent to the monolayer Lieb lattice confirms strong relativistic effects. We showed that these monolay ers exhibit antiferromagnetic (AFM) properties, and TaF4 has the highest Neel temperature (180 K). The coexistence of 2D antiferromagnetism and electronic properties makes the MF4 Lieb Lattice monolayers promising candidates for applications in next-generation spintronic devices.
Author ORCID Identifier
UĞUR YORULMAZ: 0000-0002-7153-2958
DOI
10.55730/1300-0101.2805
Keywords
2D magnetism, Lieb lattice, DFT
First Page
90
Last Page
102
Publisher
The Scientific and Technological Research Council of Türkiye (TÜBİTAK)
Creative Commons License
This work is licensed under a Creative Commons Attribution 4.0 International License.
Recommended Citation
YORULMAZ, U (2026). From stability to spintronics: a comprehensive high-throughput investigation of 2D MF4 Lieb lattices. Turkish Journal of Physics 50 (2): 90-102. https://doi.org/10.55730/1300-0101.2805
