DFT calculations applied to conductor superlattices

• Grant number: 21/02342-2
• Support Opportunities: Scholarships in Brazil - Scientific Initiation
• Start date: May 01, 2021
• End date: April 30, 2023
• Field of knowledge: Physical Sciences and Mathematics - Chemistry
• Principal Investigator: Vivian Vanessa França Henn
• Grantee: Lucas Gimenes
• Host Institution: Instituto de Química (IQ). Universidade Estadual Paulista (UNESP). Campus de Araraquara. Araraquara , SP, Brazil

Abstract

Thanks to the progress on the experimental control in the deposition of atoms to compose nanostructures, nanostructured materials as conductor superlattices have been used to technological devices. However to optimize the application of such nanostructured devices it is crucial a theoretical investigation of their properties, what then requires the quantum treatment of complex systems. In this context, density functional theory (DFT) appears as a powerful computational method to the nanostructures studies. In this proposal we plan to use DFT calculations to investigate properties of conductor superlattices as described by the Hubbard model. We will analyses energy, density profiles and also the degree of entanglement in such nanostructures, property which is considered essential ingredient to the development of nano devices for processing quantum information.