This dissertation details significant advances in computational strategies for simulating scanning tunneling microscopy (STM) and spectroscopy (STS). Main contributions are the implementation of the revised Chen methodology for STS simulations and the development of a tip-orbital decomposition technique for the same methodology, providing unprecedented insight into individual tip orbitals contribution to tunneling current and conductance. These were used to explain experimental STM images of CO/Cu adsorbates on a Cu(111) surface, to investigate the electronic properties of nitrogen-doped corrugated graphene, and to explore the tip-orbital contributions of different tips on B/N doped graphene. By improving theoretical methods, this research provides robust computational tools for understanding complex material systems at the atomic scale.

Topic: Ivan Contini Abilio - PhD pre-defense @ Wigner
Time: Dec 9, 2025 01:00 PM Budapest
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