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Wynn, Charles M.; Gîrţu, Mihai A.; Zhang, Jie; Miller, Joel S.; Epstein, Arthur J.

doi:10.1103/physrevb.58.8508

Cited by 47 publications

(39 citation statements)

References 32 publications

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“…1,2 Materials based on transition-metal-tetracyanoethylene, M-TCNE ͑M = V, Mn, Fe, etc. [3][4][5] ͒, complexes are of particular interest. These compounds exhibit a large range of relatively high critical temperatures and a rich magnetic behavior, including ferromagnets, ferrimagnets, canted/weak ferromagnets, and spin glasses.…”

Section: Introductionmentioning

confidence: 99%

“…The latter is a magnet with T C = 97 K that has a complex magnetic behavior featuring a mixture of ferrimagnetic and random anisotropy characteristics. 5 Its structure, determined from synchrotron powder diffraction data, consists of layers of Fe II ions and 4 -͓TCNE͔ ·− linked by 4 -͓C 4 ͑CN͒ 8 ͔ 2 dimers. Each Fe II is octahedrally coordinated to six N atoms: four from four different 4 -͓TCNE͔ ·− within a layer and two from the diamagnetic linkers.…”

Section: Introductionmentioning

confidence: 99%

“…5 Its structure, determined from synchrotron powder diffraction data, consists of layers of Fe II ions and 4 -͓TCNE͔ ·− linked by 4 -͓C 4 ͑CN͒ 8 ͔ 2 dimers. Each Fe II is octahedrally coordinated to six N atoms: four from four different 4 -͓TCNE͔ ·− within a layer and two from the diamagnetic linkers. In a recent paper the experimental geometry of ͓Fe͑TCNE͒ 2 ͔ · z͑CH 2 Cl 2 ͒ has been used as a starting point for a numerical study of its V analog ͑performed using the local spin-density approximation with on-site Coulomb interaction U density functional͒, which predicts a spin-polarized ferrimagnetic ground state with magnetization corresponding to 2 B per formula unit.…”

Section: Introductionmentioning

confidence: 99%

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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: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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

et al. 2009

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“…The studies showed that there are strong hybridization between the vanadium and the TCNE in the occupied electronic structure. The strong hybridization between the TCNE and vanadium ions in the occupied electronic structure has also been modeled using ligand field multiplet (LFM) calculations and charge transfer multiplet (CTM) calculations in combination with NEXAFS and x-ray magnetic circular dichroism (XMCD) experimental data yielding an estimate of a hybrid V(3d)-CN highest occupied molecular orbital (HOMO) given by 60% 3d 3 and 40% 3d 4 L, where L is a hole on the cyano ligands [14]. Hence, the frontier occupied electronic structure is more complex than the previous proposed model [11] and the nature of the unoccupied electronic structure is to date unknown.…”

Section: Introductionmentioning

confidence: 99%

“…[2][3][4] or mixtures of such metals [5,6], is a family of molecule-based magnets with relatively high magnetic ordering temperatures. V(TCNE) x prepared in dichloromethane or by chemical vapor deposition, exhibit a Curie temperature above room temperature, T C~4 00 K [7,8], and this, in combination with semi-conducting behavior makes V(TCNE) x a potential prototype material in spintronic (spin-based electronic) [9,10] devices.…”

Section: Introductionmentioning

confidence: 99%

The unoccupied electronic structure of the semi-conducting room temperature molecular magnet V(TCNE)2

Carlegrim¹,

Kanciurzewska²,

Jong³

et al. 2008

Chemical Physics Letters

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The unoccupied electronic structure of the semi-conducting room temperature molecular magnet V(TCNE) 2 , 2008, Chemical Physics Letters, (452) AbstractThe unoccupied electronic structure of the organic-based magnet V(TCNE) x (TCNE = tetracyanoethylene, x~2) has been studied with near edge x-ray absorption fine structure (NEXAFS) and with photoelectron spectroscopy (PES). By studying V(TCNE) x upon sodiumdoping, the electron-accepting state, i.e. the lowest unoccupied molecular orbital (LUMO) of V(TCNE) x was shown mainly to be localized on (TCNE) --units in contrast to the holeaccepting state, i.e. the highest occupied molecular orbital (HOMO), which previously was assigned primarily to be V(3d)-derived. This study also showed that there are trap states for electron transport located below the (TCNE) 2-level, likely leading to decreased electron mobility.

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Magnets, Organic/Polymer

Miller

Epstein

2002

Encyclopedia of Smart Materials

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Magnetism has enabled the development and exploitation of fundamental science, ranging from quantum mechanics, to probing condensed matter chemistry and physics, to materials science. The control of magnetism has resulted in the availability of low‐cost electricity and the use of electric motors, leading to the development of telecommunications devices (microphones, televisions, telephones, etc.), and to magnetic storage for computers. Magnets, due to their myriad properties, are suitable components in sensors and actuators, and hence they must be considered the key components in smart materials and systems of the future. Magnetic materials known from time immemorial are comprised of either transition or rare‐earth metals, or their ions with spins residing in d‐ or f‐orbitals, respectively, such as Fe, CrO 2 , SmCo 5 , Co 17 Sm 2 , and Nd 2 Fe 14 B. These materials are prepared by high‐temperature metallurgical methods, and generally, they are brittle. In the late twentieth century many metal and ceramic materials were replaced with lightweight polymeric materials. The polymeric materials were designated primarily for structural materials, but examples also abound for electrically conducting and optical materials. More recently, new examples of magnetic materials have been reported. Undoubtedly, in this millennium there will be commercialization of these organic and polymeric magnets.

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Reentrance in theMn(tetracyanoethylene)x⋅y(CH2

Cited by 47 publications

References 32 publications

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

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

The unoccupied electronic structure of the semi-conducting room temperature molecular magnet V(TCNE)2

Magnets, Organic/Polymer

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