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Persistent URL http://purl.org/net/epubs/work/49720
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Record Id 49720
Title Density functional study of the magnetic coupling in V(TCNE)-2
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
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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