pymatgen 4.0.0 released

Version 4.0.0 of pymatgen has just been released. This new version cleans up a lot of the old deprecated code, and includes a lot of new functionality such as ABINIT8 support, improved lammps analysis, and many bug fixes. Check it out at http://www.pymatgen.org.

Talks at 229th ECS Meeting

Zhuoying and Iek-Heng are giving talks on their work on Na3PS4 and Li7P3S11 solid electrolytes at the 229th ECS Meeting in San Diego. Both talks are in the morning (9am and 11:30am) Wed Jun 1 in the Symposium A04 – Battery Modeling and Computation at the Hilton San Diego Bayfront – Indigo 202A. Also, Prof…

Electronic structure descriptor for narrow-band red phosphors

Congratulations to Zhenbin on his first paper “Electronic Structure Descriptor for Discovery of Narrow-Band Red-Emitting Phosphors” in Chemistry of Materials! Narrow-band red-emitting phosphors are a critical component in phosphor-converted light-emitting diodes for highly efficient illumination-grade lighting. In this work, we report the discovery of a quantitative descriptor for narrow-band Eu2+-activated emission identified through a comparison…

Invited review on “Computational Studies of Alkali Diffusion”

Our group has recently been invited to write a comprehensive review on computational studies of solid-state alkali conductivity in rechargeable alkali-ion batteries. This article has now been published in NPG Asia Materials! Check it out at http://www.nature.com/doifinder/10.1038/am.2016.7.

Insights into the Li7P3S11 superionic conductor

Iek-Heng Chu just published a new article in ACS Applied Materials & Interfaces. This is a highly collaborative work involving the expertise of many MAVRL group members as well as the Meng group. In this work, we investigate the performance limits of Li7P3S11, a highly promising lithium superionic conductor solid electrolyte. We find that Li7P3S11…

Prof Ong is an awardee of the 2016 ONR Young Investigator Program

Professor Ong has been selected as one of the 2016 recipients for the ONR Young Investigator Program (YIP) Award. This award seeks to identify and support academic scientists and engineers who are in their first or second full-time tenure-track or tenure-track-equivalent academic appointment and who show exceptional promise for doing creative research. The program’s objectives are to…

Thermodynamics and kinetics of multi-electron ε-VOPO4

Paul Lin published his first-author paper on the “Thermodynamics, Kinetics and Structural Evolution of ε-LiVOPO4 over Multiple Lithium Intercalation”in Chemistry of Materials, as well as his co-author paper in ACS Applied Materials & Interfaces on “Thermal Stability and Reactivity of Cathode Materials for Li-Ion Batteries”. These papers are collaborative work as part of the NorthEast…

Role of Na dopants on conductivity of cubic Na3PS4

Congratulations to Zhuoying on her first paper in Chemistry of Materials title “Role of Na+ Interstitials and Dopants in Enhancing the Na+ Conductivity of the Cubic Na3PS4 Superionic Conductor”. In this work, we studied the effect of Na+ interstitials on the stability and ionic conductivity in the highly promising cubic Na3PS4 superionic conductor. We find that…