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CIC07_Master_Theory of two-dimensional materials

The fabrication of graphene (a sigle two-dimensional sheet of Carbon of exceptional properties) initiated a revolution in the physics research of materials. More recently other layered materials have been used to extract 2D materials and to combine them. It represents a new world of new properties and behaviours, especially now that the routes for synthesizing stacks of different 2D materials is starting to appear.

In this project we will study the structural, mechanical and electronic properties of different stacks of 2D materials by means of first-principles calculations. This involves the use of methods to simulate the behaviour of condensed matter on the computer based on the fundamental equations of quantum mechanics and condensed matter theory. These methods are encoded in complex programs (we will use mainly one called Siesta) which run on supercomputers with thousands of nodes. The calculations will be done at different levels, from routine and tests calculations in modest servers in-house, to the largest supercomputers world-wide.

More information about the Theory group.


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