40 citations · 223 across the 11 of their papers we have counts for
11 papers
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…
In-plane superfluid density and microwave conductivity of the organic superconductor κ-(BEDT-TTF)2Cu[N(CN)2]Br: evidence for d-wave pairing and resilient quasiparticles
S. Milbradt, A. A. Bardin, C. J. S. Truncik +6
We report the in-plane microwave surface impedance of a high quality single crystal of κ-(BEDT-TTF)2Cu[N(CN)2]Br. In the superconducting state, we find three independent signatures…
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…
Models of organometallic complexes for optoelectronic applications
A. C. Jacko, Ross H. McKenzie, B. J. Powell
Organometallic complexes have potential applications as the optically active components of organic light emitting diodes (OLEDs) and organic photovoltaics (OPV). Development of mor…
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…
Chemical and Structural Disorder in Eumelanins - A Possible Explanation for Broad Band Absorbance
M. Linh Tran, B. J. Powell, Paul Meredith
We report the results of an experimental and theoretical study of the electronic and structural properties of a key eumelanin precursor - 5,6,-dihydroxyindole-2-carboxylic acid (DH…
5,6-dihydroxyindole-2-carboxylic acid (DHICA): a First Principles Density-Functional Study
B. J. Powell
We report first principles density functional calculations for 5,6-dihydroxyindole-2-carboxylic acid (DHICA) and several reduced forms. DHICA and 5,6-dihydroxyindole (DHI) are beli…