相关论文: High-energy-density and superhard nitrogen-rich B-…
Phase relations in the B-BN system have been studied ex situ and in situ at pressures 2-20 GPa and temperatures up to 2800 K. The evolution of topology of the B-BN phase diagram has been investigated up to 24 GPa using models of…
The discovery of ambient superconductivity would mark an epochal breakthrough long-awaited for over a century, potentially ushering in unprecedented scientific and technological advancements. The recent findings on high-temperature…
Energy generation and storage are at the center of modern civilization. Energetic materials constitute quite a large class of compounds with a high amount of stored chemical energy that can be released. We hereby use a combination of…
Hydrogen-rich hydrides attract great attention due to recent theoretical (1) and then experimental discovery of record high-temperature superconductivity in H3S (Tc = 203 K at 155 GPa (2)). Here we search for stable uranium hydrides at…
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…
Structural changes in REMnO3 (RE= Y, Ho, Lu) under high pressure were examined by synchrotron x-ray diffraction methods at room temperature. Compression occurs more readily in the ab plane than along the c-axis. Under hydrostatic pressure…
A metastable phase of NbN with superconducting Tc=16.4 K was reported recently by Treece and collaborators. The reported structure of the thin film sample deviates from the rocksalt (B1) NbN structure with 25% ordered vacancies on each…
We present our findings of a large-scale screening for new synthesizable materials in five M-Sn binaries, M = Na, Ca, Cu, Pd, and Ag. The focus on these systems was motivated by the known richness of M-Sn properties with potential…
We reassess the phase diagram of high-pressure solid hydrogen using mean-field and many-body wave function based approaches to determine the nature of phase III of solid hydrogen. To discover the best candidates for phase III, density…
We use ab initio pseudopotential total energy calculations with a plane wave basis set to investigate the structural energetics of various phases of polymorphic NbN. Particular attention is given to its recently discovered superconducting…
The emerging interest in van der Waals heterostructures as new materials for opto-electronics and photonics poses questions about their stability and structure-property relations. In the framework of density-functional and many-body…
The discovery of superconductivity under high pressure with $T_c$ exceeding 80 K in a bilayer nickelate La$_3$Ni$_2$O$_7$ has led to a strong desire to realize similar high $T_c$ phenomena at ambient pressure. As one possible path toward…
A new interlayer force-field for layered hexagonal boron nitride (h-BN) based structures is presented. The force-field contains three terms representing the interlayer attraction due to dispersive interactions, repulsion due to anisotropic…
Single-phase high-entropy monoborides (HEMBs) of the CrB prototype structure have been synthesized for the first time. Reactive spark plasma sintering of ball milled mixtures of elemental precursor powders produced bulk…
We report a detailed theoretical study of the structural, vibrational, and optical properties of solid nitromethane using first principles density functional calculations. The ground state properties were calculated using a plane wave…
The search for ultra hard materials is inevitable in high pressure device applications. Nitrides of group-14 elements have been foreseen as potential candidates in replacing existing hard materials. In a recent experiment, pyrite structures…
A high-throughput screening based on first-principles calculations was performed to search for new ternary inorganic electrides. From the available materials database, we identified three new thermodynamically stable materials…
Understanding the high-pressure behavior of C-H system is of great importance due to its key role in organic, bio-, petroleum and planetary chemistry. We have performed a systematic investigation of the pressure-composition phase diagram of…
Following the idea that hydrogen-rich compounds might be high-T$_c$ superconductors at high pressures, and the very recent breakthrough in predicting and synthesizing hydrogen sulfide with record-high T$_c$ = 203 K, ab initio evolutionary…
We perform a systematic \textit{ab initio} density functional study of the superconductivity, electronic and phononic band structures, electron-phonon coupling and elastic constants of all four possible structures of niobium nitride…