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Metallic hydrogen, existing in remarkably extreme environments, was predicted to exhibit long-sought room-temperature superconductivity. Although the superconductivity of metallic hydrogen has not been confirmed experimentally,…
Novel superhard materials, especially those with superior thermal and chemical stability, are needed to replace diamond. Carbon nitrides (C-N), which are likely to possess these charac- teristics and have even been expected to be harder…
Ternary or more complex hydrogen-rich hydrides are the main hope of reaching room-temperature superconductivity at high pressures. Their chemical space is vast and its exploration is challenging. Here we report the investigation of the…
Hydrogen-rich superhydrides are believed to be very promising high-T$_c$ superconductors, with experimentally observed critical temperatures near room temperature, as shown in recently discovered lanthanide superhydrides at very high…
Motivated by advances in hydrogen-rich superconductors in the past decades, we conducted variable-composition structural searches in Mo-H binary system at high pressure. A new composition-pressure phase diagram of thermodynamically stable…
The search for conventional superconductors with high transition temperatures ($T_c$) has largely focused on intrinsically metallic compounds. In this work, we explore the potential of intrinsically non-metallic compounds to exhibit…
Hydrogen-rich materials are the most promising candidates for high-temperature conventional superconductors under ambient pressure. Multinary hydrides have abundant structural configurations and are more promising to find high-temperature…
The primary challenge in the field of high-temperature superconductivity in hydrides is to achieve a superconducting state at ambient pressure rather than the extreme pressures that have been required in experiments so far. Here, we propose…
Superconductor research has traditionally depended on experiments and theoretical approaches. However, the rapid advancement of data-driven methods and machine learning (ML) has opened avenues for accelerating superconductor discovery.…
We present an ensemble machine-learning approach for composition-based, structure-agnostic screening of candidate superconductors among ternary hydrides under high pressure. Hydrogen-rich hydrides are known to exhibit high superconducting…
Tungsten ditelluride (WTe2) has attracted significant attention due to its interesting electronic properties, such as the unsaturated magnetoresistance and superconductivity. Recently, it has been proposed to be a new type of Weyl…
We have performed first-principles evolutionary searches for all stable titanium nitrides and have found, in addition to the well-known rocksalt-type TiN, new ground states Ti$_3$N$_2$, Ti$_4$N$_3$, Ti$_6$N$_5$ at atmospheric pressure, and…
Superconductivity in transition metal nitrides (TMNs) has been investigated for a long time, such as zirconium nitride (ZrN) with a superconducting transition temperature Tc of 10 K. Recently, a phase diagram has been revealed in ZrNx with…
Manganese nitrides should be with amazing properties and promised application, because manganese atom is particular for its magnetism, valence states, high electron density, etc., and N atoms in compounds form different substructures. It is…
Layered ternary transition-metal chalcogenides have been focused as a vein of exploration for superconductors. In this study, TiGeTe$_{6}$ single crystals were synthesized and characterized by structural and valence state analyses and…
Polynitrogen molecules represent the ultimate high energy-density materials as they have a huge potential chemical energy originating from their high enthalpy. However, synthesis and storage of such compounds remain a big challenge because…
Metal nitrides represent a large class of materials with extensive applications in optoelectronics, energy, and healthcare technologies. For example, GaN and related nitride semiconductors are key materials for solid-state lighting and…
We report the discovery of superconductivity on high-quality single crystals of transition-metal pnictides WP grown by chemical vapor transport (CVT) method. Bulk superconductivity is observed at Tc = 0.84 K under ambient pressure by…
The pursuit of room-temperature superconductors has recently advanced with the discovery of high-temperature superconductivity in compressed hydrides, although sustaining the superconductivity of hydrides at ambient pressure remains…
First-principles crystal structure search is performed to predict novel rubidium poly-nitrogen materials at high pressure by varying the stoichiometry, i. e. relative quantities of the constituent rubidium and nitrogen atoms. Three…