From stability to spintronics: a comprehensive high-throughput investigation of 2D MF4 Lieb lattices.
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| Title: | From stability to spintronics: a comprehensive high-throughput investigation of 2D MF |
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| Authors: | YORULMAZ, Uğur1 uyorulmaz@ogu.edu.tr |
| Source: | Turkish Journal of Physics. 2026, Vol. 50 Issue 2, p90-102. 17p. |
| Subjects: | Spintronics, Antiferromagnetism, Spin-orbit interactions, Two-dimensional materials (Nanotechnology), Crystal lattices, Electronic band structure, Density functional theory |
| Abstract: | The research on two-dimensional (2D) materials which have intrinsic magnetism and exotic electronic structures 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 dynamical stability of three candidates (MoF4, NbF4, and TaF4 ) 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, and TaF4 are found to be metallic. While SOC effects are negligible in MoF4, a pronounced Rashba/Dresselhaus-type splitting is observed in NbF4 and TaF4 . 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 monolayers 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. [ABSTRACT FROM AUTHOR] |
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| Database: | Engineering Source |
| Abstract: | The research on two-dimensional (2D) materials which have intrinsic magnetism and exotic electronic structures 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 dynamical stability of three candidates (MoF4, NbF4, and TaF4 ) 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, and TaF4 are found to be metallic. While SOC effects are negligible in MoF4, a pronounced Rashba/Dresselhaus-type splitting is observed in NbF4 and TaF4 . 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 monolayers 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. [ABSTRACT FROM AUTHOR] |
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| ISSN: | 13000101 |
| DOI: | 10.55730/1300-0101.2805 |
