Welcome to the Materials Modeling and Microscopy (M-cube) group.

PhD students: We are looking for 2 motivated PhD students to join us in Fall 2021 to work in the area of either functional semiconductors or high-entropy alloys. For more information, you can contact Rohan.


Research in M-cube is focused on developing quantitative structure-property correlations in materials for energy applications. In order to do so, we use a synergistic combination of electronic structure calculations and aberration-corrected scanning transmission electron microscopy (STEM). We use the knowledge gained from this combination of theory and microscopy to design and optimize new materials with improved properties or even new functionalities. Some of the materials that we are currently interested in are complex oxides, compound semiconductors, 2D materials, and high entropy alloys for applications such as in electrocatalysis, solar cells, high-power electronics, and high-strength materials.

We use some of the fastest supercomputers, such as Stampede 2 at the Texas Advanced Computing Center, to perform the electronic structure calculations. For the atomic-resolution STEM imaging and spectroscopy, we use some of the most powerful electron microscopes, such as the Nion UltraSTEMs, at Oak Ridge National Laboratory. We collaborate extensively with materials chemists and electrochemists for synthesis and validation of the materials that we predict using theory and computation, and for subsequent atomic-structure characterization.


When a Defect Might be Beneficial

By steven.t.hartman on February 19, 2019

Recently, work by M-Cube and collaborators was featured in several science news outlets, includin...

New M-cubers in 2018

By steven.t.hartman on August 2, 2018

This summer we have recruited three new group members. Zhaohan Zhang, an IMSE PhD student, joined...