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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.


Related in: MedlinePlus

Two kinds of structures of triphenyl-TM lattices: buckled structure and twisted structure. (a) Top view and side view of triphenyl-Cr lattice as an example; (b) top view and side view of triphenyl-Mn lattice as an example. L is the lattice constant, H is the buckling height.
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Fig1: Two kinds of structures of triphenyl-TM lattices: buckled structure and twisted structure. (a) Top view and side view of triphenyl-Cr lattice as an example; (b) top view and side view of triphenyl-Mn lattice as an example. L is the lattice constant, H is the buckling height.

Mentions: One unit cell of triphenyl-TM lattice contains two TM atoms connected by three benzene rings hexagonally. To obtain the lattice constants for the triphenyl-TM lattices, we optimize the lattice until in-plane stress components diminish. In Figure 1, we show the two kinds of structures of triphenyl-TM lattices: buckled structure and twisted structure. As an example, the triphenyl-Cr represents a typical buckled structure (Figure 1a) with the three benzene rings bonded to one Cr atom in C3v symmetry, and the Cr atoms move out of the plane by a vertical distance of approximately 1.09 Å along the z-direction.Figure 1


Half metal in two-dimensional hexagonal organometallic framework.

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

Two kinds of structures of triphenyl-TM lattices: buckled structure and twisted structure. (a) Top view and side view of triphenyl-Cr lattice as an example; (b) top view and side view of triphenyl-Mn lattice as an example. L is the lattice constant, H is the buckling height.
© Copyright Policy - open-access
Related In: Results  -  Collection

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

Fig1: Two kinds of structures of triphenyl-TM lattices: buckled structure and twisted structure. (a) Top view and side view of triphenyl-Cr lattice as an example; (b) top view and side view of triphenyl-Mn lattice as an example. L is the lattice constant, H is the buckling height.
Mentions: One unit cell of triphenyl-TM lattice contains two TM atoms connected by three benzene rings hexagonally. To obtain the lattice constants for the triphenyl-TM lattices, we optimize the lattice until in-plane stress components diminish. In Figure 1, we show the two kinds of structures of triphenyl-TM lattices: buckled structure and twisted structure. As an example, the triphenyl-Cr represents a typical buckled structure (Figure 1a) with the three benzene rings bonded to one Cr atom in C3v symmetry, and the Cr atoms move out of the plane by a vertical distance of approximately 1.09 Å along the z-direction.Figure 1

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.


Related in: MedlinePlus