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 |
|---|---|
| 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] |
| Copyright of Turkish Journal of Physics is the property of Scientific and Technical Research Council of Turkey and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.) | |
| Database: | Engineering Source |
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| Items | – Name: Title Label: Title Group: Ti Data: From stability to spintronics: a comprehensive high-throughput investigation of 2D MF<subscript>4</subscript> Lieb lattices. – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22YORULMAZ%2C+Uğur%22">YORULMAZ, Uğur</searchLink><relatesTo>1</relatesTo><i> uyorulmaz@ogu.edu.tr</i> – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22Turkish+Journal+of+Physics%22">Turkish Journal of Physics</searchLink>. 2026, Vol. 50 Issue 2, p90-102. 17p. – Name: Subject Label: Subjects Group: Su Data: <searchLink fieldCode="DE" term="%22Spintronics%22">Spintronics</searchLink><br /><searchLink fieldCode="DE" term="%22Antiferromagnetism%22">Antiferromagnetism</searchLink><br /><searchLink fieldCode="DE" term="%22Spin-orbit+interactions%22">Spin-orbit interactions</searchLink><br /><searchLink fieldCode="DE" term="%22Two-dimensional+materials+%28Nanotechnology%29%22">Two-dimensional materials (Nanotechnology)</searchLink><br /><searchLink fieldCode="DE" term="%22Crystal+lattices%22">Crystal lattices</searchLink><br /><searchLink fieldCode="DE" term="%22Electronic+band+structure%22">Electronic band structure</searchLink><br /><searchLink fieldCode="DE" term="%22Density+functional+theory%22">Density functional theory</searchLink> – Name: Abstract Label: Abstract Group: Ab Data: 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] – Name: AbstractSuppliedCopyright Label: Group: Ab Data: <i>Copyright of Turkish Journal of Physics is the property of Scientific and Technical Research Council of Turkey and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.) |
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| RecordInfo | BibRecord: BibEntity: Identifiers: – Type: doi Value: 10.55730/1300-0101.2805 Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 17 StartPage: 90 Subjects: – SubjectFull: Spintronics Type: general – SubjectFull: Antiferromagnetism Type: general – SubjectFull: Spin-orbit interactions Type: general – SubjectFull: Two-dimensional materials (Nanotechnology) Type: general – SubjectFull: Crystal lattices Type: general – SubjectFull: Electronic band structure Type: general – SubjectFull: Density functional theory Type: general Titles: – TitleFull: From stability to spintronics: a comprehensive high-throughput investigation of 2D MF4 Lieb lattices. Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: YORULMAZ, Uğur IsPartOfRelationships: – BibEntity: Dates: – D: 01 M: 03 Text: 2026 Type: published Y: 2026 Identifiers: – Type: issn-print Value: 13000101 Numbering: – Type: volume Value: 50 – Type: issue Value: 2 Titles: – TitleFull: Turkish Journal of Physics Type: main |
| ResultId | 1 |
