Shigueru Nagata
PhD candidate in Molecular Physical Chemistry at Universidad Andrés Bello
I am a PhD candidate in the Molecular Physical Chemistry program at Universidad Andrés Bello. I hold a Master’s degree in Physics from the National University of Engineering. My research focuses on the electronic structure of materials using density functional theory. I use software tools such as VASP, Quantum ESPRESSO, and ORCA, and I rely on Python for data analysis and automation.
Currently, I am working on a high-throughput computational screening project to identify materials compatible with defect engineering in hexagonal boron nitride (hBN).
My interests include computational chemistry, computational materials science, and the application of machine learning techniques to accelerate materials discovery and simulation workflows.
Experience
PhD Researcher
Member of the Master's Thesis Examining Committee
Master's Research Scholarship
Collaborating Researcher
Pre-professional Intern
Education
Doctor of Philosophy (PhD) Molecular Physical Chemistry
Master of Science (MS) Physics
Bachelor of Science (BS) Physics
Research Projects
Control of electronic defect states via ferroelectric polarization in two-dimensional luminescent materials
We propose a high-throughput search for 2D ferroelectric materials in materials databases, using first-principles calculations based on density functional theory. This approach will allow us to identify specific ferroelectrics capable of influencing the electronic levels of defects in hexagonal boron nitride, thereby manipulating their luminescent states.
Electronic structure calculations in BiFeO3 and YCrO3 perovskites
I investigated the electronic structure of Bismuth Ferrite (BiFeO3) and Yttrium Chromite (YCrO3) perovskites. I used the density functional theory (DFT) implemented in the Quantum ESPRESSO software.
Theoretical study of the effect of coating and functionalization of magnetic nanoparticles and related nanosystems by molecular dynamics
I collaborated in the study of magnetic nanoparticles of iron-carbon with core-shell structure. I used the molecular dynamics method implemented in the LAMMPS software. I also did the data analysis of the simulations with Python language and Ovito software.
Thermal and structural properties of iron (Fe) and aluminum (Al) nanoparticles and their nanoalloys (Fe-Al)
I collaborated in the study of thermal and structural properties of iron nanoparticles, aluminum nanoparticles and their nanoalloys. I used the molecular dynamics method implemented in LAMMPS software. I also did the data analysis of the simulations with Python language and Ovito software.
Influence of pre-existing defects on the mechanical properties of copper nanowires
I collaborated in the study of the mechanical properties of copper nanowires with pre-existing defects and without pre-existing defects. I used the molecular dynamics method implemented in LAMMPS software. I also did the data analysis of the simulations with Python language and Ovito software.
Distinctions
Sandwich Training Education Programme (STEP)
Through its Sandwich Training Educational Programme (STEP), ICTP and its UN partner, the International Atomic Energy Agency (IAEA), offer fellowships to PhD students in the fields of physics, mathematics and related fields.
Universidad Andrés Bello Scholarship
PhD study scholarship at Universidad Andrés Bello.
CONCYTEC Scholarship
Master's study scholarship at the National University of Engineering.