A new tutorial has been published, showing how to use ATK for advanced analysis of a molecular device.

The tutorial focuses on the calculation and analysis of a molecular device consisting of a di-thiol benzene (DTB) molecule in contact with two gold (111) surfaces. This is a classic molecular device, sometimes called the fruit fly of molecular electronics, and it has been studied in a large number of publications, see for instance K. Stokbro et al., Comp. Mat. Sci. 27, 151 ( 2003) and K. S. Thygesen and K. W. Jacobsen, Chemical Physics 319, 111 (2005) and references therein.

The tutorial will show, among many other things, how to use transmission eigenvalues and eigenstates to understand the transport behavior of the system.

Isosurface of the transmission eigenstates at k=(0,0) and energies -3.0 eV and -1.5 eV.

We also introduce a new type of plot, as shown below, for the local device density of states (LDDOS).

LDDOS for the Au-DTB system, at zero bias, averaged over x and y, plotted along z as a function of energy. In the white regions the LDDOS is very high, corresponding to metallic regions.