Halide migration in Hybrid Organic-Inorganic Perovskites

Zhuoying Zhu is a proud co-author on a recent publication titled “Direct Observation of Halide Migration and its Effect on the Photoluminescence of Methylammonium Lead Bromide Perovskite Single Crystals” published in Advanced Materials. In this collaborative effort with the Fenning group@UCSD, halide ion migration and its corresponding effect on photoluminescence are observed in relation to…

Accurate Machine-learned Potential for Molybdenum

Chi’s paper on “Accurate force field for molybdenum by machine learning large materials data” has just been published in Physical Review Materials. This work addresses a crucial gap in the available force field for Mo. We will show that by fitting to the energies, forces, and stress tensors of a large DFT dataset on a…

VOPO4 polymorphs as Li/Na-ion battery cathodes

Paul’s paper titled “Comparison of the polymorphs of VOPO4 as multi-electron cathodes for rechargeable alkali-ion batteries” has just been published in Journal of Materials Chemistry A. In collaboration with the Whittingham group, we performed a systematic first principles investigation, supported by careful electrochemical characterization and published experimental data, of the relative thermodynamic stability, voltage, band gap,…

Atomate

Hanmei Tang and Iek-Heng Chu are co-authors on “Atomate: A High-Level Interface to Generate, Execute, and Analyze Computational Materials Science Workflows” just published in Computational Materials Science. This paper describes atomate, an open-source Python framework for computational materials science simulation, analysis, and design with an emphasis on automation and extensibility, that is built on top…

Effect of transition metal mixing in Layered P2 Oxides

Our work on “Effects of Transition-Metal Mixing on Na Ordering and Kinetics in Layered P2 Oxides” has just been published in Physical Review Applied. In this work by Chen Zheng and other co-authors, we systematically investigate the effects of transition-metal (TM) mixing on Na ordering and kinetics in the NaxCo1−yMnyO2 model system using DFT calculations. We show that…

matgenb – Generating surface slabs and Wulff shapes

Richard Tran has written an excellent Jupyter notebook on how you can use pymatgen to automatically generate surface slabs and analyzing calculated surface energies to construct the Wulff shape. Check it out here.

Plenary Talk at 57th Sanibel Symposium

Professor Ong recently gave a plenary talk on “Creating It from Bit – Designing Materials by Integrating Quantum Mechanics, Informatics and Computer Science” at the 57th Sanibel Symposium held on St Simon’s Island in Georgia, USA. The slides of this talk at available on SlideShare. In this talk, he discussed two emerging trends that holds…

matgenb – Getting data from the Materials Project

The Materials Virtual Lab has started matgenb, a new public repository to share example notebooks that demonstrate the utilization of open-source codes for the study of materials science. We frequently get requests (from students, postdocs, collaborators, or just general users) for example codes that demonstrate various capabilities in the open-source software we maintain and contribute to, such…