In silico Design of Materials from Quantum to Exotic chemistry
DIPC Seminars
- Speaker
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José Flores-Livas, University of Basel, Switzerland
- When
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2019/05/28
14:00 - Place
- Donostia International Physics Center
- Add to calendar
-
iCal
In order to progress towards better energy technologies or to consolidate the
emergent fields, we require materials with a distinct set of features, such as
specific electron-photon mediated interactions and desired superconducting
properties. It is imperative to accelerate our understanding of these features
to discover novel platform materials to build these technologies. During my
talk, first I will address; what are Quantum Materials and how do we study
them. The starting point of my investigation involves the prediction of the
atomic structure of a material in its ground state and its dependence on
external factors, such as temperature and pressure.
I will remark the importance of combining cutting edge DFT codes and advanced
methods of crystal structure prediction with high-throughput schemes to
machine learning and to artificial intelligence. I will summarize the use of
in-silico design in my research with two examples: First, in a large scale
study for dopants in SnO2 and SnO, two transparent conducting oxides essential
to build TCO technologies. Second, in what we call Exotic Chemistry at high
pressure, that is a trade off between metastability and superconductivity, in
the context of hydrides (LaH10, Tc=250 K).
Host: Ion Errea