Abstract
It is of significant technological interest to have an understanding of cooperativity in spin-crossover phenomena
observed in metalorganic polymeric complexes. Microscopic origin of this cooperativity has been discussed in
literature primarily in terms of elastic interactions. Through Monte Carlo simulation of the model Hamiltonian
we show that the superexchange interactions between localized magnetic moments at spin-crossover sites can
play a crucial role in cooperativity, depending on the nature of the elastic interactions. While in the case of the
effective elastic interaction of ferroelastic nature, inclusion of the above-mentioned exchange interaction produces
quantitative changes in the hysteresis loop, for effective elastic interaction of antiferroelastic nature, the existence
of hysteresis is found to be dictated entirely by the magnetic exchange interaction. Considering the example of a
real material, namely Fe-triazole, employing the material-specific density functional theory calculation, we show
the later scenario to be true for these systems. Our study should motivate further investigation on the role of
magnetic exchanges in metalorganic polymers.
observed in metalorganic polymeric complexes. Microscopic origin of this cooperativity has been discussed in
literature primarily in terms of elastic interactions. Through Monte Carlo simulation of the model Hamiltonian
we show that the superexchange interactions between localized magnetic moments at spin-crossover sites can
play a crucial role in cooperativity, depending on the nature of the elastic interactions. While in the case of the
effective elastic interaction of ferroelastic nature, inclusion of the above-mentioned exchange interaction produces
quantitative changes in the hysteresis loop, for effective elastic interaction of antiferroelastic nature, the existence
of hysteresis is found to be dictated entirely by the magnetic exchange interaction. Considering the example of a
real material, namely Fe-triazole, employing the material-specific density functional theory calculation, we show
the later scenario to be true for these systems. Our study should motivate further investigation on the role of
magnetic exchanges in metalorganic polymers.
| Original language | English |
|---|---|
| Article number | 174433 |
| Number of pages | 7 |
| Journal | Physical Review B: Condensed matter and materials physics |
| Volume | 90 |
| Issue number | 17 |
| DOIs | |
| Publication status | Published - 25 Nov 2014 |