Limits...
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.


Partial density of states near the Fermi level for triphenyl-Mn lattice.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
getmorefigures.php?uid=PMC4493848&req=5

Fig4: Partial density of states near the Fermi level for triphenyl-Mn lattice.

Mentions: To further understand where the states near the Fermi level come from, we calculated partial density of states near the Fermi level for those half-metallic HOMFs, as shown in Figure 4 for Mn and C atoms in the triphenyl-Mn lattice. Only the spin-down band exists near the Fermi level. We can see that they are mainly from Mn d-states, in agreement with what we discussed above, which are degenerate dxy, dyx,, and dzx states, while state is approximately 0.7 eV above the Fermi level (see Figure 3e). Electronic hopping among these d-states in a hexagonal lattice, ‘mediated’ through the benzene rings in between them, forms a Dirac state at the Fermi level. The triphenyl-Fe lattice behaves very similarly, except that the states are occupied, about 0.6 eV below the Fermi level (see Figure 3f). The triphenyl-V lattice is also similar, as shown in Figure 3c.Figure 4


Half metal in two-dimensional hexagonal organometallic framework.

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

Partial density of states near the Fermi level for triphenyl-Mn lattice.
© Copyright Policy - open-access
Related In: Results  -  Collection

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

Fig4: Partial density of states near the Fermi level for triphenyl-Mn lattice.
Mentions: To further understand where the states near the Fermi level come from, we calculated partial density of states near the Fermi level for those half-metallic HOMFs, as shown in Figure 4 for Mn and C atoms in the triphenyl-Mn lattice. Only the spin-down band exists near the Fermi level. We can see that they are mainly from Mn d-states, in agreement with what we discussed above, which are degenerate dxy, dyx,, and dzx states, while state is approximately 0.7 eV above the Fermi level (see Figure 3e). Electronic hopping among these d-states in a hexagonal lattice, ‘mediated’ through the benzene rings in between them, forms a Dirac state at the Fermi level. The triphenyl-Fe lattice behaves very similarly, except that the states are occupied, about 0.6 eV below the Fermi level (see Figure 3f). The triphenyl-V lattice is also similar, as shown in Figure 3c.Figure 4

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.