Ab-initio and Monte Carlo study of Fe-based two-dimensional magnets at borophene supported by Ag(111) surface
Abstract
Two-dimensional (2D) magnetic crystals are ideal platforms for the employment of simple physical models in the exploration of magnetism in a 2D limit. Instead of examining 2D van der Waals materials, the focus of our study is on adatoms that carry intrinsic magnetic moments and are assembled into 2D arrays at a suitable surface. We applied density functional theory (DFT) to investigate Fe nanostructures formed on a borophene sheet deposited at Ag(111) surface and identified stable Fe-based 2D magnets formed either on top of the borophene or at the interface between the borophene and Ag(111) surface. The structures are composed of close-packed Fe wires, featuring ferromagnetism within the chain and the interchain antiferromagnetic coupling. Exchange- and single-ion anisotropy constants extracted from DFT calculations are used to describe these systems with the classical Ising and Heisenberg models. The corresponding Monte Carlo simulations revealed finite temperature magnetic ordering, ...with the estimates of critical temperatures of 105 and 30 K derived from the anisotropic Heisenberg model, for the Fe-based magnets grown above and under borophene, respectively.
Source:
Physical Review Materials, 2021, 5, 7, 074001-Funding / projects:
- Italian Ministry of Foreign Affairs and International Cooperation (Executive Programme with Serbia 2019-2021 - ”Progetti di Grande Rilevanza”)
- KTH Royal Institute of Technology and CINECA for the computational resources obtained through the ISCRA initiative and the agreement with the University of Trieste
DOI: 10.1103/PhysRevMaterials.5.074001
ISSN: 2475-9953
WoS: 000669056200002
Scopus: 2-s2.0-85109964489
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Institution/Community
VinčaTY - JOUR AU - Šoškić, Božidar N. AU - Stavrić, Srđan AU - Šljivančanin, Željko PY - 2021 UR - https://vinar.vin.bg.ac.rs/handle/123456789/11088 AB - Two-dimensional (2D) magnetic crystals are ideal platforms for the employment of simple physical models in the exploration of magnetism in a 2D limit. Instead of examining 2D van der Waals materials, the focus of our study is on adatoms that carry intrinsic magnetic moments and are assembled into 2D arrays at a suitable surface. We applied density functional theory (DFT) to investigate Fe nanostructures formed on a borophene sheet deposited at Ag(111) surface and identified stable Fe-based 2D magnets formed either on top of the borophene or at the interface between the borophene and Ag(111) surface. The structures are composed of close-packed Fe wires, featuring ferromagnetism within the chain and the interchain antiferromagnetic coupling. Exchange- and single-ion anisotropy constants extracted from DFT calculations are used to describe these systems with the classical Ising and Heisenberg models. The corresponding Monte Carlo simulations revealed finite temperature magnetic ordering, with the estimates of critical temperatures of 105 and 30 K derived from the anisotropic Heisenberg model, for the Fe-based magnets grown above and under borophene, respectively. T2 - Physical Review Materials T1 - Ab-initio and Monte Carlo study of Fe-based two-dimensional magnets at borophene supported by Ag(111) surface VL - 5 IS - 7 SP - 074001 DO - 10.1103/PhysRevMaterials.5.074001 ER -
@article{ author = "Šoškić, Božidar N. and Stavrić, Srđan and Šljivančanin, Željko", year = "2021", abstract = "Two-dimensional (2D) magnetic crystals are ideal platforms for the employment of simple physical models in the exploration of magnetism in a 2D limit. Instead of examining 2D van der Waals materials, the focus of our study is on adatoms that carry intrinsic magnetic moments and are assembled into 2D arrays at a suitable surface. We applied density functional theory (DFT) to investigate Fe nanostructures formed on a borophene sheet deposited at Ag(111) surface and identified stable Fe-based 2D magnets formed either on top of the borophene or at the interface between the borophene and Ag(111) surface. The structures are composed of close-packed Fe wires, featuring ferromagnetism within the chain and the interchain antiferromagnetic coupling. Exchange- and single-ion anisotropy constants extracted from DFT calculations are used to describe these systems with the classical Ising and Heisenberg models. The corresponding Monte Carlo simulations revealed finite temperature magnetic ordering, with the estimates of critical temperatures of 105 and 30 K derived from the anisotropic Heisenberg model, for the Fe-based magnets grown above and under borophene, respectively.", journal = "Physical Review Materials", title = "Ab-initio and Monte Carlo study of Fe-based two-dimensional magnets at borophene supported by Ag(111) surface", volume = "5", number = "7", pages = "074001", doi = "10.1103/PhysRevMaterials.5.074001" }
Šoškić, B. N., Stavrić, S.,& Šljivančanin, Ž.. (2021). Ab-initio and Monte Carlo study of Fe-based two-dimensional magnets at borophene supported by Ag(111) surface. in Physical Review Materials, 5(7), 074001. https://doi.org/10.1103/PhysRevMaterials.5.074001
Šoškić BN, Stavrić S, Šljivančanin Ž. Ab-initio and Monte Carlo study of Fe-based two-dimensional magnets at borophene supported by Ag(111) surface. in Physical Review Materials. 2021;5(7):074001. doi:10.1103/PhysRevMaterials.5.074001 .
Šoškić, Božidar N., Stavrić, Srđan, Šljivančanin, Željko, "Ab-initio and Monte Carlo study of Fe-based two-dimensional magnets at borophene supported by Ag(111) surface" in Physical Review Materials, 5, no. 7 (2021):074001, https://doi.org/10.1103/PhysRevMaterials.5.074001 . .