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Computational Materials Physics & Discovery
Computational Materials Physics & Discovery
What We Do
What We Do
Our group develops and applies high-performance first-principles computational methods to study the properties of functional materials. Our goal is to understand and predictively model the properties of materials for electronic, optoelectronic, and magnetic devices.
Who We Are
Who We Are
We come from a variety of backgrounds, including Materials Science, Physics, Chemistry, and Engineering. Students pursue degrees in Materials Science & Engineering, Applied Physics, and Electrical Engineering and joint degrees in Scientific Computing as well as graduate certificate programs offered by the Rackham Graduate School.
Where We Are
Where We Are
We are located in the Materials Science & Engineering department of the University of Michigan, Ann Arbor. Our proximity to experimental groups with access to state-of-the-art facilities at the College of Engineering puts us at the forefront of cutting-edge collaborations.
Group News
Group News
April 2024. Amanda's work on the electron mobility of SnO2 from first principles is published in Applied Physics Letters, in collaboration with Kyle, Nick, Woncheol, and Xiao, as well as Dr. Joshua Leveillee, Prof. Samuel Poncé, and Prof. Feliciano Giustino. Congratulations, Amanda and team!
March 2024. Manos presents the Department Seminar in Materials Science and Engineering at the University of Wisconsin, Madison. Thank you Prof. Yuan Ping for the excellent hospitality!
March 2024. Manos presents an invited talk at the Frontiers in Condensed Matter and Materials Physics scientific symposium in Honor of the 75th Birthday of Steven G. Louie at the University of California, Santa Barbara.
March 2024. The group present 12 talks at the 2024 March Meeting of the American Physical Society in Minneapolis, MN. Yujie is also awarded the APS DMP Ovshinsky Travel Award to support his participation in the meeting.
February 2024. Manos presents the Department Seminar in Materials Science and Engineering at Johns Hopkins University. Thank you Prof. Corey Oses for the wonderful hospitality!
January 2024. Nick presents invited talks at the SPIE Photonics West conference in San Francisco, and at the 2024 Workshop on Disorder in Semiconductor Physics and Devices by the Simons Collaboration on Localization of Waves at the University of California, Santa Barbara. Congratulations Nick!
January 2024. Nick's work on the effect of composition fluctuations on the efficiency of InGaN light emitters is published in Physical Review Applied. Congratulations Nick!
December 2023. Sieun Chae starts her new position as Assistant Professor in Electrical Engineering and Computer Science at Oregon State University. Congratulations Prof. Chae!
December 2023. Manos presents an invited talk at the MRS Fall Meeting in Symposium EL11: Ultra-Wide Bandgap Materials, Devices and Applications
October 2023. The excitonic and optical properties in atomically thin nitrides are discussed in a review article in Semiconductors and Semimetals co-authored by Woncheol, in collaboration with Dr. Yuanpeng Wu and Prof. Zetian Mi. Congratulations Woncheol!
September 2023. Manos is promoted to the rank of full Professor of Materials Science and Engineering.
August 2023. The methodology and software developments by Xiao and Kyle on phonon-assisted optical absorption are featured in the latest article on the status of the EPW code, published in npj Computational Materials, in collaboration with the teams of Profs. Feliciano Giustino and Roxana Margine.
August 2023. Kyle's work on Auger-Meitner recombination in silicon is published in Physical Review Letters. Congratulations Kyle! You can read more about Kyle's findings and their significance in this feature.
August 2023. Yujie is awarded a Graduate Fellowship from the MICDE Institute. Congratulations Yujie!
June 2023. Manos presents a Distinguished Lecture at the MARVEL centre on Computational Design and Discovery of Novel Materials at EPFL in Lausanne, Switzerland. Many thanks to Prof. Nicola Marzari and his group for the wonderful hospitality! You can watch a recording of the lecture on YouTube.
June 2023. Manos is a co-organizer and instructor for the 2023 Virtual School on Many-Body Calculations using EPW and BerkeleyGW. The school notes and lecture recordings are available online.
May 2023. Congratulations to Kyle for the successful defense of his thesis! Kyle will be starting in his new position at the Lawrence Livermore National Labortory.
May 2023. Congratulations to Nick for the successful defense of his thesis! Nick will start in a postdoctoral position in the group of Prof. Feliciano Giustino at the University of Texas, Austin.
May 2023. Congratulations to Woncheol for successfully defending his thesis! Woncheol will start his postdoctoral position in the group of Prof. Chris Van de Walle at the University of California, Santa Barbara.
April 2023. Manos presents a colloquium in the Department of Physics and Astronomy at Texas Tech University. Many thanks to Prof. Ioannis Chatzakis and his group for the warm hospitality!
April 2023. Congratulations to Amanda for winning a 2023 NDSEG Fellowship!
March 2023. Our group travels to Las Vegas for the 2023 APS March Meeting. Congratulations to Sieun for winning a postdoctoral travel fellowship from the Division of Materials Physics, and to Woncheol for winning a graduate student travel fellowship from the Division of Computational Physics! Presentations from our group include:
Phonon-mediated quantum processes in semiconductors from first principles (invited talk by Manos)
Prediction and synthesis of novel ultra-wide-band-gap semiconducting oxides (invited talk by Sieun)
Phonon-assisted linear and non-linear optical processes from first principles (invited talk by Xiao)
Excitonic properties of monolayer and bulk hexagonal boron nitride (Woncheol Lee)
The electron mobility of SnO2 from first principles (Amanda Wang)
Strain Effects on Auger-Meitner Recombination in Silicon (Kyle Bushick)
Why does silicon have an indirect band gap? (Emily Oliphant)
Theoretical Interpretations of Sb Incorporation in GaN (Yujie Liu)
Investigating the strain-tunable properties of ScAlN through first-principles calculations (Mahlet Molla)
February 2023. Manos visits Penn State for a seminar at the MRSEC Center for Nanoscale Science. Many thanks to Prof. Ismaila Dabo and the Penn State faculty and graduate students for their warm hospitality!
January 2023. Manos presents an invited talk at the 2023 SPIE Photonics West conference in San Francisco, California.
December 2022. Congratulations to Nick for his article Origin of the injection-dependent emission blueshift and linewidth broadening of III-nitride light-emitting diodes that was published in AIP Advances in collaboation with Dr. Rob Armitage at Lumileds and the group of Prof. Daniel Feezell at the University of New Mexico.
November 2022. Congratulations to Xiao and Guangsha for their work titled Ab initio theory of free-carrier absorption in semiconductors that was published in Physical Review B, in collaboration with Dr. Joshua Leveillee and Prof. Feliciano Giustino at the University of Texas, Austin. arXiv link.
October 2022. Zihao's collaborative work on Nanophotonic control of thermal emission under extreme temperatures in air is published in Nature Nanotechnology, in collaboration with the groups of Prof. Andrej Lenert and Prof. John Heron at Michigan, and Prof. Keivan Esfarjani at the University of Virginia.
August 2022. Kelotchi Figueroa-Nieves joins the group. Welcome Kelotchi!
July 2022. Congratulations to Nick, Woncheol, and Nocona for their article titled Increasing the mobility and power-electronics figure of merit of AlGaN with atomically thin AlN/GaN digital-alloy superlattices that was published in Applied Physics Letters.
June 2022. Tiernan Baucom joins the group. Tiernan graduated from the North Carolina State University, and her research focuses on the modeling of oxide semiconductors. Welcome Tiernan!
June 2022. Kyle was awarded the Best Oral Presentation Award for the EN01 Silicon for Photovoltaics symposium at the MRS Spring meetin. Congratulations Kyle!
April 2022. Congratulations to Sieun, Logan, and Jihang for their article on the Effects of local compositional and structural disorder on vacancy formation in entropy-stabilized oxides from first-principles that was published as an Open Access article in npj Computational Materials, in collaboration with Prof. John Heron.
April 2022. Congratulations to Woncheol for his collaborative article on the Scalable Synthesis of Monolayer Hexagonal Boron Nitride on Graphene with Giant Bandgap Renormalization that was published in Advanced Materials, in collaboration with a team lead by Prof. Zetian Mi.
April 2022. Zihao successfully defends his thesis. Congratulations Dr. Deng!
March 2022. Our group is excited to attend and present at the 2022 APS March Meeting. Our work will be highlighted in the following talks:
Computational discovery of semiconducting high-entropy chalcogenide alloys
Gaining an Atomistic Understanding of Auger-Meitner Recombination in Crystalline Silicon
Free carrier absorption in doped silicon from first-principles
A chemical understanding of the anomalously large bandgap of alpha-PbO
Hexagonal Boron Nitride Substrates for High-Performance Quantum Dot Light-Emitting Devices
Electronic and Optical Properties of monolayer boron nitride on a graphite substrate
In addition, Amanda will be presenting her undergraduate research at the University of California, Berkeley with Prof. Kristin Persson on Quantifying uncertainty in DFT energy corrections. We are looking forward to many exciting scientific discussions!
February 2022. Yuxuan Wang joins the group. His joint computational and experimental research (with Prof. Poudeu) focuses on the synthesis and properties of copper chalcogenide semiconductors. Welcome Yuxuan!
January 2022. Congratulations to Xiao for being awarded a DCOMP Travel award for the APS March 2022 Meeting
November 2021. Our group publishes an Invited Review Paper on the Theoretical characterization and computational discovery of ultra-wide-band-gap semiconductors with predictive atomistic calculations, which will appear in the focus issue of the Journal of Materials Research on Ultra-wide Bandgap Materials, Devices, and Systems.
October 2021. Congratulations to Woncheol for his paper on Dielectric Engineering for Manipulating Exciton Transport in Semiconductor Monolayers that was accepted in Nano Letters, in collaboration with the group of Prof. Parag Deotare.
September 2021. Congratulations to Malhar for his article on Cation-size mismatch as a predictive descriptor for structural distortion, configurational disorder, and valence-band splitting in II-IV-N2 semiconductors that was published in Applied Physics Letters. Malhar is starting his PhD studies in the MSE Department at Stanford this Fall. Congratulations!
September 2021. Three new PhD students join the group. Amanda Wang joins us from the University of California, Berkeley. Her research focuses on method development for quantum processes in materials. Mahlet Molla graduated from Rice University, and she will focus on the modeling of ferroelectic nitride alloys. Yujie Liu joins us from the University of Science and Technology of China, and he will be working on dilute nitride alloys for photocatalysis. Welcome Yujie, Mahlet, and Amanda!
August 2021. Two articles from the group are featured on journal covers. The work by Nocona and Kelsey on the Effect of stacking orientation on the electronic and optical properties of polar 2D III-nitride bilayers (in collaboration with Dr. Mingfei Zhang and Prof. Liang Qi at the University of Michigan) is featured on a supplementary cover of the Journal of Physical Chemistry C. In addition, Nocona's work on the Phonon- and defect-limited electron and hole mobility of diamond and cubic boron nitride is featured on the cover of Applied Physics Letters. Congratulations to all coauthors, and to Woncheol for creating the beautiful graphics!
August 2021. Nick wins a Graduate Fellowship from the MICDE Institute. Congratulations!
July 2021. Congratulations to Sieun, Kelsey, Kyle, Jihang, Nocona, and Zihao for their Perspective article on the Predictive Discovery of Ambipolarly Dopable Ultra-Wide-Band-Gap Semiconductors: the Case of Rutile GeO2 that was published as an Editor's pick in Applied Physics Letters. This work was performed in collaboration with Profs. John Heron, Pierre F. P. Poudeu, and Zetian Mi at the University of Michigan, and Dr. Hanjong Paik at the Cornell PARADIM Facility
June 2021. Manos coorganizes the 2021 Virtual School on Electron-Phonon Physics and the EPW code. Thanks to Kyle and Xiao for helping with the hands-on exercises on phonon-assisted optics. Here you can find the school notes and lecture recordings.
May 2021. Congratulations to Zihao for his paper on the semiconducting nature and unintentional dopants in LaN, which was published in AIP Advances.
May 2021. Congratulations to Nocona for successfully defending his thesis!
April 2021. Congratulations to Sieun and Jihang for their collaborative publication on high-entropy oxide memristors in Advanced Electronic Materials, in collaboration with the groups of Profs. John Heron, Wei Lu, and Jamie Phillips.
March 2021. Manos presents an on-line seminar at the Berlin-based Leibniz-ScienceCampus "GraFOx" on Oxide electronics.
March 2021. The group presented talks at the APS March Meeting. Manos gave an invited talk on the Computational Discovery of Ultra-Wide-Band-Gap Semiconductors. Contributed talks were presented by Kyle, Nocona, Woncheol, Xiao, Nick, Zihao, and Sieun.
February 2021. Our collaborative project on artificial photosynthesis lead by Prof. Zetian Mi is awarded a MURI project by the Department of Defense.
January 2021. Manos presents invited talks at the 2nd Berkeley Excited States Conference (BESC2021) and at the Electronic Materials and Applications (EMA2021) Conference.
December 2020. Congratulations to Nick and Zihao for their Applied Physics Letters article on the mobility of AlGaN.
November 2020. Congratulations to Kyle, Kelsey, and Sieun for their Applied Physics Letters article on their computational discovery of high electron and hole mobility in rutile GeO2.
September 2020. Two papers from our group are listed among the "Top Cited Research in Semiconductors" published in Applied Physics Letters:
Band structure and carrier effective masses of boron arsenide: Effects of quasiparticle and spin-orbit coupling corrections, by Kyle Bushick, Kelsey Mengle, Nocona Sanders, and E. Kioupakis, Appl. Phys. Lett. 114, 022101 (2019); https://doi.org/10.1063/1.5062845
Point defects and dopants of boron arsenide from first-principles calculations: Donor compensation and doping asymmetry, by S. Chae, K. Mengle, J. T. Heron, and E. Kioupakis, Appl. Phys. Lett. 113, 212101 (2018); https://doi.org/10.1063/1.5062267
September 2020. Congratulations to Sieun, Kelsey, and Nocona for their Applied Physics Letters article on the thermal conductivity of rutile GeO2, in collaboration with the Heron and Poudeu groups.
August 2020. Emily and Matt joined the group. Welcome!
July 2020. Congratulations to Zihao, Logan, and Guangsha for their Chemistry of Materials article and supplementary cover on high-entropy chalcogenides, in collaboration with the Poudeu group. Full story.
April 2020. The presentations for the cancelled APS March Meeting are available on The Bulletin of the APS. Xiao, Nocona, Zihao, Woncheol, Sieun & Kyle planned to present.
April 2020. Congrats to Kyle and Kelsey, whose work on the optical properties of cubic boron arsenide has been published in APL
January 2020. Congrats to Kyle, Sieun, and Zihao for publishing their work on boron arsenide heterostructures in npj Computational Materials
January 2020. Welcome to Dr. Xiao Zhang who is joining us as a post-doc! Xiao graduated with a Ph.D. in Mechanical Engineering from the Schleife group at UIUC.
May 2019. Congratulations to Kyle for receiving the DOE Computational Science Graduate Fellowship [fellow profile].
January 2017. Manos is the recipient of the College of Engineering 1938E award for junior faculty.
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