Bonding, Backbonding, and Spin-Polarized Molecular Orbitals: Basis for Magnetism and Semiconducting Transport in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi mathvariant="normal">V</mml:mi><mml:mo stretchy="false">[</mml:mo><mml:mi>TCNE</mml:mi><mml:msub><mml:mo stretchy="false">]</mml:mo><mml:mrow><mml:mi>x</mml:mi><mml:mo>∼</mml:mo><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:math>

Kortright, Jeffrey B.; Lincoln, Derek M.; Edelstein, R. Shima; Epstein, Arthur J.

doi:10.1103/physrevlett.100.257204

Cited by 28 publications

(21 citation statements)

References 25 publications

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“…At lower energies spinpolarized subbands related to V e g , d xy , and d z 2, and TCNEs MOs are found. This is consistent with a recent XAS and magnetic circular dichroism ͑MCD͒ study by Kortright et al, 52 who have proposed a specific covalent bonding mechanism based on the bonding and backbonding models for octahedrally coordinated metal ions. These findings suggest a strong V-N bonding interaction resulting in the formation of a locally ordered 3D network 14 and a weaker backbonding.…”

Section: Discussionsupporting

confidence: 80%

Density functional study of the magnetic coupling inV(TCNE)2

et al. 2009

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A simple model structure of the room-temperature magnetic semiconductor V͑TCNE͒ 2 is proposed on the basis of available experimental data. The structural, electronic, and magnetic properties are investigated using hybrid-exchange density functional theory within periodic boundary conditions. A spin-polarized ferrimagnetic ground state with a total spin of 1 B per formula unit is identified. The analysis of the corresponding electronic band structure and spin distribution reveals strong interactions between the V ions and the ͓TCNE͔ ·− radicals, identified as spin carrying units. Within a simple Ising Hamiltonian, a strong antiferromagnetic coupling between the metal and its nearest-neighbor ligands is predicted which is consistent with the observed hightemperature magnetic ordering. The computed results provide useful insight into the physical origin of the exceptional magnetic behavior of V͑TCNE͒ 2 .

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Section: Discussionsupporting

confidence: 80%

Density functional study of the magnetic coupling inV(TCNE)2

et al. 2009

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“…The t 2g levels lie within the Coulomb gap [14] and define the valence band while the  * + U c levels define the conduction band with an 0.5 eV bandgap (  ~ 10 -2 S/cm). This proposed electronic structure with ferromagnetically aligned conduction and valance bands is consistent with theoretical calculations [15][16][17] and experimental studies [5,14,18].…”

supporting

confidence: 90%

Electrical Spin Injection from an Organic-Based Ferrimagnet in a Hybrid Organic-Inorganic Heterostructure

et al. 2011

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We report the successful extraction of spin-polarized current from the organic-based room temperature ferrimagnetic semiconductor V[TCNE](x) (x∼2, TCNE: tetracyanoethylene; T(C)∼400 K, E(G)∼0.5 eV, σ(300 K)∼10(-2) S/cm) and its subsequent injection into a GaAs/AlGaAs light-emitting diode. The spin current tracks the magnetization of V[TCNE](x∼2), is weakly temperature dependent, and exhibits heavy-hole-light-hole asymmetry. This result has implications for room temperature spintronics and the use of inorganic materials to probe spin physics in organic and molecular systems.

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“…One good candidate for such purposes is the strong π-electron acceptor tetracyanoethylene (TCNE). Bulk V(TCNE) x (x ~ 2), for example, is a molecule-based magnet with a Curie temperature T C ~ 400 K [10][11][12][13].…”

mentioning

confidence: 99%

Tuning Molecule-Mediated Spin Coupling in Bottom-Up-Fabricated Vanadium-Tetracyanoethylene Nanostructures

et al. 2009

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We have fabricated hybrid magnetic complexes from V atoms and tetracyanoethylene ligands via atomic manipulation with a cryogenic scanning tunneling microscope. Using tunneling spectroscopy we observe spin-polarized molecular orbitals as well as Kondo behavior. For complexes having two V atoms, the Kondo behavior can be quenched for different molecular arrangements, even as the spin-polarized orbitals remain unchanged. This is explained by variable spin-spin (i.e., V-V) ferromagnetic coupling through a single tetracyanoethylene (TCNE) molecule, as supported by density functional calculations.

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Bonding, Backbonding, and Spin-Polarized Molecular Orbitals: Basis for Magnetism and Semiconducting Transport inV[TCNE]x∼2

Cited by 28 publications

References 25 publications

Density functional study of the magnetic coupling inV(TCNE)2

Density functional study of the magnetic coupling inV(TCNE)2

Electrical Spin Injection from an Organic-Based Ferrimagnet in a Hybrid Organic-Inorganic Heterostructure

Tuning Molecule-Mediated Spin Coupling in Bottom-Up-Fabricated Vanadium-Tetracyanoethylene Nanostructures

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