Highlights
-
MARVEL team shows how properties of amorphous aluminum oxide can be tuned by electrochemical anodizing
Research groups supported by NCCR MARVEL used a combination of experimental and theoretical methods to show that structural and dielectric properties of amorphous aluminum oxide can be tuned through electrochemical anodizing, an industrially relevant surface treatment technique.
-
Machine learning accelerates discovery of new 2D structure of titanium dioxide
A new combination of structure prediction and machine learning methods has led to the discovery of a new 2D titanium dioxide structure that could eventually be used in hydrogen generation and energy storage.
-
New machine learning approach could accelerate materials optimization and drug discovery
Researchers have developed a machine-learning model that may greatly accelerate drug discovery by accurately predicting the interactions between a protein and a drug molecule using only a handful of reference experiments or simulations. The algorithm, which can also tackle materials science problems such as modelling the structure of silicon surfaces, promises to revolutionise materials and chemical modelling, and gives insight into the nature of intermolecular forces.
-
Machine learning presents a huge opportunity to identify new materials at a reduced cost
A new machine learning-based approach to predicting the properties of materials cut the computing power needed to analyze two million crystals from more than 20 million hours on a supercomputer to an afternoon on a laptop, the cost from as much as CHF 2 million to, essentially, nothing, and identified 90 previously unknown, thermodynamically stable crystals in the process.
-
Type II Dirac fermions, first predicted theoretically by MARVEL researchers, now experimentally verified
The usual approach to scientific discovery is "experiments first, theory second". But sometimes things work the other way around. In a 2015 Nature article, a MARVEL team led by Alexey Soluyanov predicted that a novel type of particle, type II Weyl fermions, can be hosted as quasiparticles in topological semimetals. In a remarkable triumph for their computational approach, the existence of such quasiparticles has now been confirmed experimentally by five independent studies.
-
A new tool for discovering nanoporous materials
In their paper Quantifying similarity of pore-geometry in nanoporous materials, Prof. Berend Smit and his MARVEL team present a mathematical method for describing and comparing pore shape in nanoporous materials. For nanoporous materials, pore shape is as important a determinant of performance as chemical composition. However, an effective method to quantify similarity of pore geometry had been lacking so far.
-
A breakthrough on Weyl semimetals
It is not often that materials science ventures into the territory of particle physics — but with the study of Weyl semimetals, it does. In Weyl semimetals, energy bands cross at pairs of points at the Fermi level, and the low-energy excitations near these crossing points fulfil the Weyl equation. In other words, thanks to their unusual band topology, Weyl semimetals realize Weyl fermions as quasiparticles. This is exciting news for fundamental physics: Weyl fermions have been predicted in 1929 but remain elusive in high energy experiments. Weyl semi-metals allow us to study these fundamental particles and their exotic physics in condensed matter.
-
Artificial intelligence helps in the discovery of new materials
With the help of artificial intelligence, MARVEL chemists from the group of Prof. Anatole von Lilienfeld at the University of Basel have computed the characteristics of about two million crystals made up of four chemical elements. The researchers were able to identify 90 previously unknown thermodynamically stable crystals that can be regarded as new materials.
-
Elusive quasiparticle discovered in diphosphide materials
A team of MARVEL researchers of both the group of Prof. Oleg Yazyev at EPFL and the group of Prof. Matthias Troyer at ETHZ have predicted the existence of Weyl fermions in two Weyl semimetals, molybdenum diphosphide and tungsten diphosphide. The scientists used a high-throughput computational method screening a large database of existing materials, performing electronic-structure computations for each candidate.
-
New particle could form the basis of energy-saving electronics
The Weyl fermion, just discovered in the past year, moves through materials practically without resistance. Now MARVEL researchers at PSI (group of Ming Shi) and EPFL (group of Oleg Yazyev) are showing how it could be put to use in electronic components.
-
A novel quasi-one-dimensional topological insulator theoretically predicted and experimentally confirmed by the team of Oleg V. Yazyev
MARVEL researchers in the group of Professor Oleg V. Yazyev at the Institute of Theoretical Physics of EPFL have theoretically predicted and experimentally confirmed, the topological insulator behaviour of the beta-phase of the quasi-one-dimensional bismuth iodide, Bi4I4.
-
Type-II Weyl semimetals proposed by the team of Matthias Troyer
A team of researchers of Professor Matthias Troyer, group leader in MARVEL, and professor for Computational Physics at the Institute for Theoretical Physics at ETH Zurich, propose the existence of a previously overlooked type of Weyl fermion.