40 citations · 223 across the 11 of their papers we have counts for
7 papers · 1 filter
Effects of anisotropy in spin molecular-orbital coupling on effective spin models of trinuclear organometallic complexes
J. Merino, A. C. Jacko, A. L. Khosla +1
We consider layered decorated honeycomb lattices at two-thirds filling, as realized in some trinuclear organometallic complexes. Localized moments with a single-spin anisotro…
Spin-orbit coupling in {MoS(dmit)}
A. C. Jacko, A. L. Khosla, J. Merino +1
Spin-orbit coupling in crystals is known to lead to unusual direction dependent exchange interactions, however understanding of the consequeces of such effects in molecular crystal…
Heisenberg and Dzyaloshinskii-Moriya interactions controlled by molecular packing in tri-nuclear organometallic clusters
B. J. Powell, J. Merino, A. L. Khosla +1
Motivated by recent synthetic and theoretical progress we consider magnetism in crystals of multi-nuclear organometallic complexes. We calculate the Heisenberg symmetric exchange a…
Spin-orbit coupling and strong electronic correlations in cyclic molecules
A. L. Khosla, A. C. Jacko, J. Merino +1
In atoms spin-orbit coupling (SOC) cannot raise the angular momentum above a maximum value or lower it below a minimum. Here we show that this need not be the case in materials bui…
Electronic correlations in organometallic complexes
A. C. Jacko, B. J. Powell
We investigate an effective model for organometallic complexes (with potential uses in optoelectronic devices) via both exact diagonalisation and the configuration interaction sing…
Sensitivity of the photo-physical properties of organometallic complexes to small chemical changes
A. C. Jacko, B. J. Powell, Ross H. McKenzie
We investigate an effective model Hamiltonian for organometallic complexes that are widely used in optoelectronic devices. The two most important parameters in the model are , t…
Effective Coulomb interactions within BEDT-TTF dimers
Edan Scriven, B. J. Powell
We calculate the effective Coulomb interactions between holes in dimers of the organic molecule BEDT-TTF in vacuo. We use density functional theory (DFT) to parameterise Hubbard mo…