Mentor: Betül Pamuk
Mentor's Responsibility for PARADIM: Staff Scientist
REU intern: Zubia Hasan
Betül Pamuk obtained her B.S. (2008) degree from Bilkent University, Turkey; and M.A. (2011) and Ph.D. (2014) from Stony Brook University, NY. She was a postdoctoral researcher at Sorbonne Université, France (2014-2016) and is currently a research associate at Cornell University, NY. She is working on computational condensed matter physics using first principles calculations. In particular, her research is focused on understanding the effect of phonons on the atomic and electronic structure. In addition to being a researcher, she is a traveler, a hiker, and a dancer.
Effect of Strain on the Atomic, Electronic, and Vibrational Properties of RuO2
Recently strain has been shown to stabilize superconductivity in RuO2, which is normally not superconducting. In this project, we will explore how different types of strain (uniaxial and biaxial) affect the atomic, electronic, and vibrational structure of RuO2.
Research question that defines the REU student's project:
How does strain affect the atomic structure, electronic band structure, and vibrational phonon modes of RuO2?
Project plan/research task to answer the research question:
First principles methods, such as density functional theory (DFT), solve quantum mechanical systems at the level of electrons and atoms. DFT calculations provide information about ground state properties including atomic positions, lattice parameters, volume, bond lengths, electronic band structure, atomic forces, and phonon frequencies. Using the results of these calculations, it is possible to predict microscopic phenomena in a specific material. As an REU intern you will first learn how to use a DFT software package with your mentor. Once you have gained familiarity with the software and can run the simulations on your own, you will model the physical properties of a material of interest to a PARADIM project.
List of tasks to be performed by the REU student and tasks to be performed by the mentor to answer the research questions:
In particular, you will 1) learn the computational systems, for accessing, and using a computer cluster that has more computing power than your personal computer. 2)Then, you will learn how to use a DFT software package. Once you’re comfortable with running your calculations, you will 3) construct changes to the lattice and atomic structure for n=3 RP phase to make sure that we can obtain the experimentally-observed structure, 4) if successful, apply the same strategy to n=4,5 structures, 5) calculate the electronic band structure, 6) calculate the electronic band structure of the oxygen-reduced nickelate phases. I will be mentoring you to perform these simulations with an appropriate software package.