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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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How to verify the precision of density-functional-theory implementations via reproducible and universal workflows
Density-functional theory methods and codes adopting periodic boundary conditions are extensively used in condensed matter physics and materials science research. In 2016, their precision (how well properties ...
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Open AccessMicroscopic theory of colour in lutetium hydride
Nitrogen-doped lutetium hydride has recently been proposed as a near-ambient-conditions superconductor. Interestingly, the sample transforms from blue to pink to red as a function of pressure, but only the pin...
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Open AccessSearch for ambient superconductivity in the Lu-N-H system
Motivated by the recent report of room-temperature superconductivity at near-ambient pressure in N-doped lutetium hydride, we performed a comprehensive, detailed study of the phase diagram of the Lu–N–H system...
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Open AccessQuantum structural fluxion in superconducting lanthanum polyhydride
The discovery of 250-kelvin superconducting lanthanum polyhydride under high pressure marked a significant advance toward the realization of a room‐temperature superconductor. X-ray diffraction (XRD) studies r...
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Open AccessMagnesium oxide-water compounds at megabar pressure and implications on planetary interiors
Magnesium Oxide (MgO) and water (H2O) are abundant in the interior of planets. Their properties, and in particular their interaction, significantly affect the planet interior structure and thermal evolution. Here...
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Open AccessRevealing carbon capture chemistry with 17-oxygen NMR spectroscopy
Carbon dioxide capture is essential to achieve net-zero emissions. A hurdle to the design of improved capture materials is the lack of adequate tools to characterise how CO2 adsorbs. Solid-state nuclear magnetic ...
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The first-principles phase diagram of monolayer nanoconfined water
Water in nanoscale cavities is ubiquitous and of central importance to everyday phenomena in geology and biology. However, the properties of nanoscale water can be substantially different from those of bulk wa...
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Reply to: On the liquid–liquid phase transition of dense hydrogen
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Phase behaviours of superionic water at planetary conditions
Most water in the Universe may be superionic, and its thermodynamic and transport properties are crucial for planetary science but difficult to probe experimentally or theoretically. We use machine learning an...
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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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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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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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Superionic iron oxide–hydroxide in Earth’s deep mantle
Water ice becomes a superionic phase under the high pressure and temperature conditions of deep planetary interiors of ice planets such as Neptune and Uranus, which affects interior structures and generates ma...
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Evidence for supercritical behaviour of high-pressure liquid hydrogen
Hydrogen, the simplest and most abundant element in the Universe, develops a remarkably complex behaviour upon compression1. Since Wigner predicted the dissociation and metallization of solid hydrogen at megabar ...
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Multiple superionic states in helium–water compounds
Superionic states are phases of matter that can simultaneously exhibit some of the properties of a liquid and of a solid. For example, in superionic ice, hydrogen atoms can move freely while oxygen atoms are f...
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Open AccessElectrostatic force driven helium insertion into ammonia and water crystals under pressure
Helium, ammonia and ice are among the major components of giant gas planets, and predictions of their chemical structures are therefore crucial in predicting planetary dynamics. Here we demonstrate a strong dr...
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Open AccessPolyhydride CeH9 with an atomic-like hydrogen clathrate structure
Compression of hydrogen-rich hydrides has been proposed as an alternative way to attain the atomic metallic hydrogen state or high-temperature superconductors. However, it remains a challenge to get access to ...
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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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Open AccessCarbon network evolution from dimers to sheets in superconducting ytrrium dicarbide under pressure
Carbon-bearing compounds display intriguing structural diversity, due to variations in hybrid bonding of carbon. Here, first-principles calculations and unbiased structure searches on yttrium dicarbide at pres...
