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Half metal in two-dimensional hexagonal organometallic framework.

Hu H, Wang Z, Liu F - Nanoscale Res Lett (2014)

Bottom Line: Two types of structures are found for these HOMFs: a buckled structure for those made of TMs with less half-filled 3d band and a twisted structure otherwise.The HOMFs show both ferromagnetic and antiferromagnetic properties, as well as nonmagnetic properties, due to the electronic configuration of the TM atoms.The V, Mn, and Fe lattices are ferromagnetic half metals with a large band gap of more than 1.5 eV in the insulating spin channel, making them potential 2D materials for spintronics application.

View Article: PubMed Central - PubMed

Affiliation: Frontier Institute of Science and Technology, Xi'an Jiaotong University, Xi'an, 710054, China, hhu0914@mail.xjtu.edu.cn.

ABSTRACT
Two-dimensional (2D) hexagonal organometallic framework (HOMF) made of triphenyl-metal molecules bridged by metal atoms has been recently shown to exhibit exotic electronic properties, such as half-metallic and topological insulating states. Here, using first-principles calculations, we investigate systematically the structural, electronic, and magnetic properties of such HOMFs containing 3d transition metal (TM) series (Sc to Cu). Two types of structures are found for these HOMFs: a buckled structure for those made of TMs with less half-filled 3d band and a twisted structure otherwise. The HOMFs show both ferromagnetic and antiferromagnetic properties, as well as nonmagnetic properties, due to the electronic configuration of the TM atoms. The V, Mn, and Fe lattices are ferromagnetic half metals with a large band gap of more than 1.5 eV in the insulating spin channel, making them potential 2D materials for spintronics application.

No MeSH data available.


Magnetic moments per unit cell (blue square) and per TM atom (red circle) for different triphenyl-TM lattices.
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Fig2: Magnetic moments per unit cell (blue square) and per TM atom (red circle) for different triphenyl-TM lattices.

Mentions: Because these TMs contain unoccupied 3d orbitals, it is interesting to study their interatomic magnetic coupling in the HOMFs. Figure 2 shows the magnetic moments per unit cell and per TM atom for different HOMFs, along with the TM valence electron configurations (labeled on the x-axis). Most HOMFs are found magnetic except for the Sc and Co lattice. The V, Mn, and Fe lattices prefer ferromagnetic coupling; the magnetic coupling strengths (EAFM - EFM) for V and Mn lattices are 0.371 and 0.295 eV, respectively, while the antiferromagnetic configuration of Fe is not stable. The Ti, Cr, and Cu lattices prefer antiferromagnetic coupling; the magnetic coupling strengths (EFM - EAFM) are 0.073, 0.145, and 0.244 eV, respectively. For Ni, the energy difference between ferromagnetic and antiferromagnetic configuration is only 1 meV (EFM lower).Figure 2


Half metal in two-dimensional hexagonal organometallic framework.

Hu H, Wang Z, Liu F - Nanoscale Res Lett (2014)

Magnetic moments per unit cell (blue square) and per TM atom (red circle) for different triphenyl-TM lattices.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC4493848&req=5

Fig2: Magnetic moments per unit cell (blue square) and per TM atom (red circle) for different triphenyl-TM lattices.
Mentions: Because these TMs contain unoccupied 3d orbitals, it is interesting to study their interatomic magnetic coupling in the HOMFs. Figure 2 shows the magnetic moments per unit cell and per TM atom for different HOMFs, along with the TM valence electron configurations (labeled on the x-axis). Most HOMFs are found magnetic except for the Sc and Co lattice. The V, Mn, and Fe lattices prefer ferromagnetic coupling; the magnetic coupling strengths (EAFM - EFM) for V and Mn lattices are 0.371 and 0.295 eV, respectively, while the antiferromagnetic configuration of Fe is not stable. The Ti, Cr, and Cu lattices prefer antiferromagnetic coupling; the magnetic coupling strengths (EFM - EAFM) are 0.073, 0.145, and 0.244 eV, respectively. For Ni, the energy difference between ferromagnetic and antiferromagnetic configuration is only 1 meV (EFM lower).Figure 2

Bottom Line: Two types of structures are found for these HOMFs: a buckled structure for those made of TMs with less half-filled 3d band and a twisted structure otherwise.The HOMFs show both ferromagnetic and antiferromagnetic properties, as well as nonmagnetic properties, due to the electronic configuration of the TM atoms.The V, Mn, and Fe lattices are ferromagnetic half metals with a large band gap of more than 1.5 eV in the insulating spin channel, making them potential 2D materials for spintronics application.

View Article: PubMed Central - PubMed

Affiliation: Frontier Institute of Science and Technology, Xi'an Jiaotong University, Xi'an, 710054, China, hhu0914@mail.xjtu.edu.cn.

ABSTRACT
Two-dimensional (2D) hexagonal organometallic framework (HOMF) made of triphenyl-metal molecules bridged by metal atoms has been recently shown to exhibit exotic electronic properties, such as half-metallic and topological insulating states. Here, using first-principles calculations, we investigate systematically the structural, electronic, and magnetic properties of such HOMFs containing 3d transition metal (TM) series (Sc to Cu). Two types of structures are found for these HOMFs: a buckled structure for those made of TMs with less half-filled 3d band and a twisted structure otherwise. The HOMFs show both ferromagnetic and antiferromagnetic properties, as well as nonmagnetic properties, due to the electronic configuration of the TM atoms. The V, Mn, and Fe lattices are ferromagnetic half metals with a large band gap of more than 1.5 eV in the insulating spin channel, making them potential 2D materials for spintronics application.

No MeSH data available.