Structure prediction drives materials discovery

AR Oganov, CJ Pickard, Q Zhu, RJ Needs - Nature Reviews Materials, 2019 - nature.com
Progress in the discovery of new materials has been accelerated by the development of
reliable quantum-mechanical approaches to crystal structure prediction. The properties of a …

[HTML][HTML] A perspective on conventional high-temperature superconductors at high pressure: Methods and materials

JA Flores-Livas, L Boeri, A Sanna, G Profeta, R Arita… - Physics Reports, 2020 - Elsevier
Two hydrogen-rich materials, H 3 S and LaH 10, synthesized at megabar pressures, have
revolutionized the field of condensed matter physics providing the first glimpse to the …

Superconductivity at 253 K in lanthanum–yttrium ternary hydrides

DV Semenok, IA Troyan, AG Ivanova, AG Kvashnin… - Materials Today, 2021 - Elsevier
Here we report the high-pressure synthesis of a series of lanthanum–yttrium ternary
hydrides obtained at pressures of 170–196 GPa via the laser heating of P6 3/mmc La–Y …

[HTML][HTML] Superconductivity above 200 K discovered in superhydrides of calcium

Z Li, X He, C Zhang, X Wang, S Zhang, Y Jia… - Nature …, 2022 - nature.com
Searching for superconductivity with T c near room temperature is of great interest both for
fundamental science & many potential applications. Here we report the experimental …

Anomalous High‐Temperature Superconductivity in YH6

IA Troyan, DV Semenok, AG Kvashnin… - Advanced …, 2021 - Wiley Online Library
Pressure‐stabilized hydrides are a new rapidly growing class of high‐temperature
superconductors, which is believed to be described within the conventional phonon …

Second group of high-pressure high-temperature lanthanide polyhydride superconductors

W Sun, X Kuang, HDJ Keen, C Lu, A Hermann - Physical Review B, 2020 - APS
Rare-earth polyhydrides formed under pressure are promising conventional
superconductors, with the critical temperature T c in compressed LaH 10 almost reaching …

Superconductivity at 161 K in thorium hydride ThH10: Synthesis and properties

DV Semenok, AG Kvashnin, AG Ivanova, V Svitlyk… - Materials Today, 2020 - Elsevier
Here we report targeted high-pressure synthesis of two novel high-T C hydride
superconductors, P6 3/mmc-ThH 9 and F m 3-m-ThH 10, with the experimental critical …

High-throughput discovery of high-temperature conventional superconductors

AM Shipley, MJ Hutcheon, RJ Needs, CJ Pickard - Physical Review B, 2021 - APS
We survey the landscape of binary hydrides across the entire periodic table from 10 to 500
GPa using a crystal structure prediction method. Building a critical temperature (T c) model …

[HTML][HTML] High-temperature superconductivity in alkaline and rare earth polyhydrides at high pressure: A theoretical perspective

E Zurek, T Bi - The Journal of chemical physics, 2019 - pubs.aip.org
The theoretical exploration of the phase diagrams of binary hydrides under pressure using
ab initio crystal structure prediction techniques coupled with first principles calculations has …

Hydrogen pentagraphenelike structure stabilized by hafnium: a high-temperature conventional superconductor

H Xie, Y Yao, X Feng, D Duan, H Song, Z Zhang… - Physical Review Letters, 2020 - APS
The recent discovery of H 3 S and LaH 10 superconductors with record high
superconducting transition temperatures T c at high pressure has fueled the search for room …