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Full Record Details
Persistent URL
http://purl.org/net/epubs/work/49720
Record Status
Checked
Record Id
49720
Title
Density functional study of the magnetic coupling in V(TCNE)-2
Contributors
GC De Fusco (Imperial College London)
,
L Pisani (Imperial College London)
,
B Montanari (STFC Rutherford Appleton Lab.)
,
NM Harrison (STFC Daresbury Lab.)
Abstract
A simple model structure of the room-temperature magnetic semiconductor V(TCNE)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 1µB 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 [TCNE]·− 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 high-temperature magnetic ordering. The computed results provide useful insight into the physical origin of the exceptional magnetic behavior of V(TCNE)2.
Organisation
CSE
,
CSE-CMSG
,
STFC
Keywords
Materials
,
density functional theory
,
organic magnet
,
antiferromagnetic materials
,
magnetic semiconductor
,
spin polarised transport
Funding Information
Related Research Object(s):
Licence Information:
Language
English (EN)
Type
Details
URI(s)
Local file(s)
Year
Journal Article
Phys Rev B
79, no. 8 (2009): 085201.
doi:10.1103/PhysRevB.79.085201
vtcne_prb09.pdf
2009
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