Undergraduate Research in Physics — Summer 2026

This page highlights the Summer 2026 AC2 undergraduate research project at SUNY New Paltz.

Using Quantum Simulations to Analyze Electron Behavior in Tetrahedrally Bonded Materials

Leonides Lopez IV, Saif Imdad, and Anthony Flemister

Department of Physics and Astronomy, SUNY New Paltz

This project uses density functional theory calculations in Quantum ESPRESSO to compare electronic structure and electron localization across tetrahedrally bonded materials ranging from insulating and semiconducting systems to semimetallic and metallic cases. Band structures provide the reciprocal-space view, while the Electron Localization Function (ELF) provides a complementary real-space picture of bonding and localization.

The students examined diamond, silicon, gallium arsenide, germanium, α-tin, and β-tin, and extended the comparison across Group IV, III–V, and II–VI materials. Their analysis suggests a qualitative connection between bond localization and electronic behavior, while also showing family-dependent clustering rather than a single universal relationship between ΔELF and the calculated DFT band gap.

Poster (PDF)

Leonides Lopez IV, Saif Imdad, and Anthony Flemister with their tetrahedrally bonded materials research poster — Leonides Lopez IV, Saif Imdad, and Anthony Flemister with their Summer 2026 AC2 computational materials physics project.

Quantum Simulations of Tetrahedrally Bonded Materials

Connecting Real-Space Electron Localization with Reciprocal-Space Band Structure

Leonides Lopez IV · Saif Imdad · Anthony Flemister · Greis J. Kim-Reyes

Reciprocal space
DFT band structures track the evolution from finite-gap systems toward semimetallic and metallic behavior.

Real space
ELF maps visualize how electron localization and bond-centered character change across the materials.

Key result
ΔELF and DFT band gaps show family-dependent clustering rather than one universal trend.

Summer 2026 · AC2 Undergraduate Research · SUNY New Paltz

Project highlights

Compared band structures in reciprocal space with ELF maps in real space.
Studied the progression from covalent insulating/semiconducting behavior toward semimetallic and metallic behavior.
Used Quantum ESPRESSO and DFT with converged computational parameters.
Examined ΔELF as a measure of bond-localization contrast.
Extended the comparison to Group IV, III–V, and II–VI tetrahedrally bonded materials.
Identified family-dependent clustering rather than a universal ΔELF–band-gap trend.

Emerging research questions

How does ELF relate to mechanical properties such as brittleness?
How can bond ionicity be incorporated to better understand the relationship between ΔELF and band gap?

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