I am currently involved in various research project in Div. of Materials Theory, Dept. of Physics & Astronomy, Uppsala University. My researches are mainly focus on Carbon based systems. You can find brief description of the projects below. For a complete list of publication see the Researcher ID page.

Electronic structure from graphene to graphane

While graphene is a semi-metal, a recently synthesized hydrogenated graphene called graphane is an insulator. We have probed the transformation of graphene upon hydrogenation to graphane within the framework of density functional theory. By analysing the electronic structure for 18 different hydrogen concentrations, we bring out some novel features of this transition. Our results show that the hydrogenation favours clustered configurations leading to the formation of compact islands. The analysis of the charge density and electron localization function (ELF) indicates that, as hydrogen coverage increases, the semi-metal turns into a metal, showing a delocalized charge density, then transforms into an insulator. The metallic phase is spatially inhomogeneous in the sense it contains islands of insulating regions formed by hydrogenated carbon atoms and metallic channels formed by contiguous bare carbon atoms. Our results show that it is possible to pattern the graphene sheet to tune the electronic structure. We also show that a weak ferromagnetic state exists even for a large hydrogen coverage whenever there is a sub lattice imbalance in the presence of an odd number of hydrogen atoms. 

Metallic clusters on a model surface: Quantum versus geometric effects

We determine the structure and melting behaviour of supported metallic clusters using an ab initio density-functional-based treatment of intracluster interactions and an approximate treatment of the surface as an idealised smooth plane yielding an effective Lennard-Jones interaction with the ions of the cluster. We apply this model to determine the structure of sodium clusters containing from 4 to 22 atoms, treating the cluster-surface interaction strength as a variable parameter. For a strong cluster-surface interaction, the clusters form two-dimensional (2D) monolayer structures; comparisons with calculations of structure and dissociation energy performed with a classical Gupta interatomic potential show clearly the role of quantum shell effects in the metallic binding in this case, and evidence is presented that these shell effects correspond to those for a confined 2D electron gas. The thermodynamics and melting behaviour of a supported Na20 cluster is considered in detail using the model for several cluster-surface interaction strengths. We find quantitative differences in the melting temperatures and caloric curve from density-functional and Gupta treatments of the valence electrons. A clear dimensional effect on the melting behaviour is also demonstrated, with 2D structures showing melting temperatures above those of the bulk or (at very strong cluster-surface interactions) no clear melting-like transition.

Magnetic impurities in graphane with dehydrogenated channels

We have investigated the electronic and magnetic response of a single Fe atom and a pair of interacting Fe atoms placed in patterned dehydrogenated channels in graphane within the framework of density functional theory. We have considered two channels: “armchair” and “zigzag” channels. Fully relaxed calculations have been carried out for three different channel widths. Our calculations reveal that the response to the magnetic impurities is very different for these two channels. We have also shown that one can stabilise magnetic impurities (Fe in the present case) along the channels of bare carbon atoms, giving rise to a magnetic insulator or a spin gapless semiconductor. Our calculations with spin-orbit coupling shows a large in-plane magnetic anisotropy energy for the case of the armchair channel. The magnetic exchange coupling between two Fe atoms placed in the semiconducting channel with an armchair edge is very weakly ferromagnetic whereas a fairly strong ferromagnetic coupling is observed for reasonable separations between Fe atoms in the zigzag-edged metallic channel with the coupling mediated by the bare carbon atoms. The possibility of realising an ultra-thin device with interesting magnetic properties is discussed.