Anooja Jayaraj received her PhD in Physics in May 2022 from the University of North Texas, US. Her work was carried out in the ERMES group headed by Dr. Marco Buongiorno Nardelli. During her PhD, Anooja focused on using ab initio methods and semi-empirical models to describe the scattering time of electrons in semiconductors in the semi classical regime. This allowed for a better description of electronic transport properties in materials like thermoelectrics. As a part of this work, she was also one of the developers of the PAOFLOW software, a python based utility that allows for high-throughput first principles calculations based on tight binding Hamiltonians generated by the projection of plane-waves wavefunctions on atomic orbitals.
Anooja joined the Atomistic Simulations group at Empa in January 2023, where she will use beyond DFT methods to describe electronic properties of graphene-based nanostructures and quantum transport in carbon-based devices, in close collaboration with the experimental groups of the nanotech@surfaces Laboratory.

Using DFT and beyond DFT based methods for description of material properties; Transport at Nanoscale Interfaces; Development of tools and software for simulations in material science

A. Jayaraj, I. Siloi, M. Fornari, M. Buongiorno Nardelli. Relaxation time approximations in PAOFLOW 2.0, Sci. Rep. 12, 4993 (2022). DOI: 10.1038/s41598-022-08931-5

A. Roy, F.T. Cerasoli, A. Jayaraj, K. Tenzin, M. Buongiorno Nardelli, J. Sławińska, Long-range current-included spin accumulation in chiral crystals, npj Comput. Mater. 8, 243 (2022). DOI: 10.1038/s41524-022-00931-3

F.T. Cerasoli, A.R. Supka, A. Jayaraj, M. Costa, I. Siloi, J. Sławińska, S. Curtarolo, M. Fornari, D. Ceresoli, M. Buongiorno Nardelli, Advanced modeling of materials with PAOFLOW 2.0: New features and software design. Comput. Mater. Sci 200, 110828 (2021). DOI: 10.1016/j.commatsci.2021.110828

For a complete list of publications, please click here.