8 Result(s)
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Article
Open AccessOn the dynamical stability of copper-doped lead apatite
The recent claim of room temperature superconductivity in a copper-doped lead apatite compound, called LK-99, has sparked remarkable interest and controversy. Subsequent experiments have largely failed to repr...
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Open AccessFrom Slater to Mott physics by epitaxially engineering electronic correlations in oxide interfaces
Using spin-assisted ab initio random structure searches, we explore an exhaustive quantum phase diagram of archetypal interfaced Mott insulators, i.e. lanthanum-iron and lanthanum-titanium oxides. In particula...
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Article
Open AccessStudy of disorder in pulsed laser deposited double perovskite oxides by first-principle structure prediction
Double perovskite oxides, with generalized formula A2BB \(^{\prime}\) ...
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Article
Revisiting metal fluorides as lithium-ion battery cathodes
Metal fluorides, promising lithium-ion battery cathode materials, have been classified as conversion materials due to the reconstructive phase transitions widely presumed to occur upon lithiation. We challenge...
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Article
Structure prediction drives materials discovery
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 material depend very sensitivel...
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Article
Open AccessRevealing and exploiting hierarchical material structure through complex atomic networks
One of the great challenges of modern science is to faithfully model, and understand, matter at a wide range of scales. Starting with atoms, the vastness of the space of possible configurations poses a formida...
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Aluminium at terapascal pressures
What happens to a crystal placed under a huge pressure? In the case of aluminium, it is now shown that the standard, low-pressure close-packed structure transforms into an open one, with incommensurate host–gu...
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Highly compressed ammonia forms an ionic crystal
Ammonia is an important compound for producing pharmaceuticals, fertilisers and explosives. It is known to form hydrogen-bonded solids at high pressure, but ionic solids of ammonium amide are now predicted at ...
