11 papers
Ultrafast magnetization induced by linearly polarized pulses is widespread in nonmagnetic semiconductors
Xiangzhou Zhu, Junfeng Qiao, Nicola Marzari +1
Ultrafast optical on-off switching of magnetic order promises near-petahertz information processing. Recently, it has been proposed that non-magnetic semiconductors with narrow ban…
Accelerating discovery across scientific disciplines through reproducible workflows with AiiDAlab
Aliaksandr V. Yakutovich, Daniel Hollas, Edan Bainglass +16
With ever-increasing computational capabilities, robust and automated research workflows have become essential for orchestrating large numbers of interdependent simulations. Howeve…
optimade-maker: Automated generation of interoperable materials APIs from static datasets
Kristjan Eimre, Matthew L. Evans, Bud Macaulay +5
Atomistic structural data are central to materials science, condensed matter physics, and chemistry, and are increasingly digitised across diverse repositories and databases. Inter…
Novel fast Li-ion conductors for solid-state electrolytes from first-principles
Tushar Singh Thakur, Loris Ercole, Nicola Marzari
We present a high-throughput computational screening for fast lithium-ion conductors to identify promising materials for application in all solid-state electrolytes. Starting from…
Implementing a Scalable, Redeployable and Multitiered Repository for FAIR and Secure Scientific Data Sharing: The BIG-MAP Archive
Valeria Granata, Francois Liot, Xing Wang +5
Data sharing in large consortia, such as research collaborations or industry partnerships, requires addressing both organizational and technical challenges. A common platform is es…
First-principles screening of materials with extreme effective masses
Szymon BÅazucki, Szymon Błazucki, Junfeng Qiao +2
The effective mass of charge carriers is a fundamental descriptor of the electronic structure of materials, and can be used to assess performance in electronics applications, or to…