Research  Overview

Understanding the structure–property relationships in materials to design, discover and deploy in technological applications.

Research Frontiers

From Atoms to Applications: Understanding, Predicting, and Designing Materials with Computation

How can we design safer batteries, faster electronics, smarter functional materials, and new platforms for quantum technologies—before they are made in the laboratory?

At the Computational Materials Research Lab (CMRL), we use computational science to explore these questions from the atomic and electronic scales. Our research combines Density Functional Theory (DFT), Molecular Dynamics (MD), advanced electronic-structure methods, statistical thermodynamics, and data-driven approaches to understand how the arrangement and interactions of atoms determine materials properties.

We are particularly interested in going beyond conventional ground-state calculations to investigate temperature-dependent behavior, defects, interfaces, excited states, dynamics, and experimentally measurable properties.

A major goal of CMRL is to bridge computation and experiment. We calculate electronic structures that can be compared with ARPES and scanning tunneling spectroscopy (STS), simulate STM images, and predict vibrational properties relevant to Raman, infrared (IR), and neutron spectroscopy. Computational predictions can also help identify promising materials, guide synthesis, interpret experiments, and ultimately connect materials properties with device performance.

Our research spans several exciting frontiers:

Energy Materials & Solid-State Batteries

Can we design safer, faster, and more reliable batteries from the atomic scale?

Solid-state batteries offer a promising pathway toward safer and higher-energy-density energy storage. However, their performance depends on complex processes involving ion transport, defects, interfaces, electrochemical stability, and mechanical behavior.

At CMRL, we investigate the fundamental mechanisms controlling ionic transport in inorganic solid electrolytes, including oxides, sulfides, phosphates, and related materials. We study how crystal structure, composition, defects, and temperature influence ionic conductivity and stability.

Of particular interest are the poorly understood processes occurring where the electrode meets the electrolyte. These interfaces can undergo chemical reactions, structural transformations, mechanical stresses, and degradation during battery operation.

Our research addresses questions such as:

• How do Li ions move through a solid?

• Which defects enhance or suppress ionic conductivity?

• Can we simultaneously achieve high ionic conductivity and electrochemical stability?

• What happens chemically and structurally at electrode–electrolyte interfaces?

• How do mechanical stresses evolve during lithiation and delithiation?

• Can computation identify better solid electrolytes before they are synthesized?

By connecting atomic-scale mechanisms with macroscopic battery performance, we aim to contribute to the rational design of next-generation solid-state energy-storage materials.

Semiconductors, 2D Materials & Electronic Devices

What happens when materials meet at an interface only a few atoms thick?

Modern electronic devices increasingly depend on the properties of surfaces, defects, and interfaces rather than simply the properties of bulk materials.

Our research investigates semiconductor interfaces, particularly III–V semiconductors, high-κ dielectric oxides, two-dimensional materials, and transition-metal dichalcogenides (TMDs).

Interface defects can introduce electronic states that degrade device performance. Understanding their atomic origins—and discovering ways to eliminate or passivate them—is therefore essential for developing high-quality electronic devices.

Two-dimensional materials provide another exciting platform because their electronic properties can be dramatically modified through strain, defects, oxidation, substrates, dielectric environments, and heterostructure engineering.

We investigate questions such as:

• What atomic defects form at semiconductor–oxide interfaces?

• How can detrimental defect states be passivated?

• How stable are 2D materials under realistic environmental conditions?

• What happens when a TMD is integrated with a high-κ dielectric?

• How can strain, defects, interfaces, and dimensionality be used to engineer electronic properties?

Our goal is to translate an atomic-scale understanding of interfaces into strategies for designing better electronic and optoelectronic devices.

Ferroelectric, Magnetic & Functional Materials

Can we control one material property by manipulating another?

Functional materials become especially exciting when their charge, spin, polarization, lattice, and structural degrees of freedom interact.

We investigate ferroelectric, magnetic, multiferroic, and complex oxide materials, where such interactions can produce unusual physical phenomena and potentially enable technologies including nonvolatile memories, sensors, spintronics, low-power electronics, and multifunctional devices.

A central focus of our research is understanding how materials properties can be engineered through:

Strain • Interfaces • Dimensionality • Defects • Doping • Electric fields • Structural distortions

We are particularly interested in spin–lattice coupling, magnetoelectric interactions, polarization, phase stability, and oxide heterostructures.

Interfaces between functional oxides and conventional semiconductors present another exciting frontier. Combining the rich physical properties of complex oxides with established semiconductor platforms could create device functionalities unavailable in either material alone.

Our broader goal is to use computation to uncover new physical mechanisms and rational design principles for multifunctional materials.

Quantum Materials & Quantum Information Science

Can materials be designed to store and manipulate quantum information?

Quantum technologies exploit physical phenomena such as superposition, spin, entanglement, and coherence to perform tasks beyond the capabilities of conventional technologies.

But realizing practical quantum devices requires materials in which quantum states can be created, controlled, and preserved.

CMRL uses first-principles calculations and physics-based models to investigate materials relevant to quantum information science (QIS).

One particularly promising direction involves atomic-scale defects in wide-bandgap semiconductors. Certain defects can host localized electronic and spin states with long coherence times, potentially providing platforms for quantum sensing and quantum information processing.

Our research explores questions such as:

• Which materials can host stable quantum states?

• Can specific defects behave as useful quantum centers?

• How do crystal symmetry and local atomic environments influence spin states?

• How do strain, interfaces, and external fields modify quantum properties?

• Can computation help discover new materials platforms for quantum technologies?

The goal is to move from understanding quantum materials to computationally designing them.

Computational Molecular & Biomolecular Science

What happens when radiation interacts with biological molecules?

Computational methods developed for materials science can also provide atomic-scale insight into complex molecular and biological processes.

We are interested in understanding radiation-induced molecular damage, an important problem in radiobiology, radiation therapy, and space science.

High-energy radiation can trigger ionization, electronic excitation, bond breaking, and complex chemical reactions in biological molecules. Understanding these processes from first principles can reveal the earliest molecular events that ultimately lead to biological damage.

Our research interests include:

• Radiation-induced bond dissociation

• Electronic excitation and molecular fragmentation

• DNA damage mechanisms

• Radiation interactions with biomolecules

• Molecular dynamics following energetic excitation

This direction connects quantum chemistry, molecular simulation, materials physics, and biological science.

Connecting Theory, Experiment & Technology

Predict → Understand → Validate → Design

A defining goal of CMRL is to connect computational predictions with quantities that experimental researchers can directly observe.

We therefore simulate and calculate properties relevant to experimental techniques such as:

ARPES & Electronic Spectroscopy
Electronic band structures, density of states, and electronic excitations

STM / STS
Atomic-scale surface structure, electronic states, and simulated STM images

Raman & Infrared Spectroscopy
Phonons, vibrational modes, structural fingerprints, and lattice dynamics

Neutron & X-ray Experiments
Structural, vibrational, and magnetic properties

Materials Synthesis
Predicted stability, phase behavior, defects, and possible synthesis windows

This close connection between theory and experiment allows computational modeling to do more than explain existing observations—it can help guide the next experiment.