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Is Ba3In2O6 a high-Tc superconductor? doi.org/10.1088/1361-6… via Journal of Physics: Condensed Matter A nice journey towards doping attempts in an exciting oxide. We combine theory and amazing experiments from D. Schlom and the late Lena Kourkoutis's groups.

The Defects Genome of Janus Transition Metal Dichalcogenides. Combination of theory and experiment to uncover the native defects in WSSe Seth Tongay Mete Atature Weiru Chen and Yihuang Xiong onlinelibrary.wiley.com/doi/10.1002/ad…

Our recent work with Lane Martin's group at Rice and Jeff Neaton's group at Berkeley on anti-ferroelectric piezoelectric materials. Nature Materials nature.com/articles/s4156…

CaO has been proposed as a host for quantum defects with very favorable spin bath but how easy would it be to control Fermi level in CaO? We have looked at this with first principles. pubs.aip.org/aip/apl/articl…

Data as the next challenge in atomistic #MachineLearning - very happy to share this Comment in Nature Computational Science 🙂 Thank you Chiheb (Chiheb Ben Mahmoud) & John (John Gardner)! Read more here: nature.com/articles/s4358…

Please to announce that Professor Hautier has been promoted Full Professor! He also received the Dartmouth Engineering Research Award at the 2024 investiture ceremony.

Non-linear optics is going high-throughput: A database of DFPT computed second-harmonic generation tensors nature.com/articles/s4159… work with Gian-Marco Rignanese

A New Approach to Accelerate the Discovery of Quantum Materials: A collaboration yields a powerful combination of high-throughput computation and precise fabrication techniques to accelerate the discovery of quantum defects newscenter.lbl.gov/2024/07/17/a-n…

PhD student Louis Alaerts and Prof. Hautier teamed up with UC Berkeley to explain unexpected behavior of new thin film material for mini electronics, which led to a breakthrough in thin film electro-mechanical behavior + a co-authored paper. Hautier research group bit.ly/3WxxaJA

📢New paper out PRX Energy. Led by Dr. Rachel WR Clean Energy Institute and a great collaboration with Hautier research group and Andrea Crovetto - A Review On Computational Discovery of P-Type Transparent Conductors.💡 journals.aps.org/prxenergy/abst…

Our work on indistinguishable photon generation from a color center in silicon photonics has now been published: nature.com/articles/s4146… Congrats to Lukasz and Po Samutpraphoot for leading this work!

Check out our perspective on probing intermediate in oxygen evolution catalysis. The vision in our DOE EFRC CEDARs DOE Office of Science nature.com/articles/s4156…

The chalcogenide #perovskite barium zirconium sulfide is a promising candidate for future thin-film #photovoltaics. Scientists predicted that reducing the material’s sulfur interstitial defects could help lengthen its carrier lifetime. Read the paper: go.aps.org/3XJuDN7

Surface scattering is a big problem for interconnects and sensors. Previous theories require estimating the values of phenomenological parameters, limiting the accuracy and predictive power. Here we solved this problem by developing a parameter-free method UT Mech Engineering UT Austin

Stark shifts in defects are very important for quantum applications but not trivial to compute ab initio. Here is our take on the Stark shift in NV center in diamond. Work from Louis Alaerts, Yihuang Xiong and Sinéad Griffin journals.aps.org/prmaterials/ab…

Computationally Driven Discovery of T Center-like Quantum Defects in Silicon | Journal of the American Chemical Society Hautier research group Dartmouth 🌲 #Computational #Discovery #TCenter #Quantum #Defects #Silicon pubs.acs.org/doi/10.1021/ja…

A roadmap on electronic structure methods, covering everything from theoretical methods to education. I contributed to workflows - challenges include interoperability of DFT codes & execution on heterogeneous resources. Blum et al, Electronic Structure iopscience.iop.org/article/10.108…