相关论文: A novel superhard tungsten nitride predicted by ma…
In this work, by using the machine learning methods, we study the sensitivities of heavy pseudo-Dirac neutrino $N$ in the inverse seesaw at the high-energy hadron colliders. The production process for the signal is $pp \to \ell N \to 3 \ell…
Since the discovery of superconductivity at 200 K in H3S [1] similar or higher transition temperatures, Tcs, have been reported for various hydrogen-rich compounds under ultra-high pressures [2]. Superconductivity was experimentally proved…
Polynomial machine learning potentials (MLPs) based on polynomial rotational invariants have been systematically developed for various systems and applied to efficiently predict crystal structures. In this study, we propose a robust…
Since the discovery of MgB2 with Tc=39K, various metal diborides of MB2 have been intensively studied to find possible conventional high-temperature superconductors. A possible 2D structure of the metal diboride has been shown to be in the…
The lanthanum-hydrogen system has attracted significant attention following the report of superconductivity in LaH10 at near-ambient temperatures and high pressures. Here, we present the results of our single-crystal X-ray diffraction…
Gas hydrates are systems of prime importance. In particular, hydrogen hydrates are potential materials of icy satellites and comets, and may be used for hydrogen storage. We explore the H2O-H2 system at pressures in the range 0-100 GPa with…
Nitriding introduces nitrides into the surface of steels, significantly enhancing the surface me-chanical properties. By combining the variable composition evolutionary algorithm and first-principles calculations based on density functional…
Transition-metal nitrides in {\eta}-carbide type structures exhibit unusual bonding motifs and proximity to magnetic instabilities. Yet they remain unexplored in thin-film form due to the difficulty of stabilizing nitrogen-poor ternaries…
The advances in the field of unconventional superconductivity are largely driven by the discovery of novel superconducting systems. Here we report on the discovery of superconductivity on the border of antiferromagnetic order in a…
Two-dimensional (2D) crystals, such as graphene, hexagonal boron nitride and transitional metal dichalcogenides, have attracted tremendous amount of attention over the past decade due to their extraordinary thermal, electrical and optical…
Superconductivity has been the focus of enormous research effort since its discovery more than a century ago. Yet, some features of this unique phenomenon remain poorly understood; prime among these is the connection between…
A high-throughput screening using density functional calculations is performed to search for stable boride superconductors from the existing materials database. The workflow employs the fast frozen phonon method as the descriptor to…
The recent report of near-ambient superconductivity in nitrogen-doped lutetium hydrides (Lu-N-H) has generated a great interest. However, conflicting results have raised doubts regarding superconductivity. Here, we combine high-throughput…
Recently, Lu-N-H materials were reported to have room-temperature superconductivity, and the Hubbard U correction on the Lu's $\textit{f}$-electrons is necessary, and a constant U = 5.5 eV was applied to different Lu-N-H configurations…
High-density bulk materials of a newly discovered 40K intermetallic MgB2 superconductor were prepared by high pressure sintering. Superconducting transition with the onset temperature of 39K was confirmed by both magnetic and resistive…
Nitrogen hydrides, including ammonia (NH3), hydrazine (N2H4), hydrazoic acid (HN3) and etc, are compounds of great fundamental and applied importance. Their high-pressure behavior is important because of their abundance in giant planets and…
Two-dimensional boron structures, due to the diversity of properties, attract great attention because of their potential applications in nanoelectronic devices. A series of \ce{TiB_x} ($4\leq x \leq 11$) monolayers are efficiently…
Transition metal compounds with complex crystal structures tend to demonstrate interesting magnetic coupling resulting in unusual magnetic properties. In this work, the structural and magnetic characterization of a single crystal of the…
Rare-earth hydrides can exhibit high-temperature superconductivity under high pressure. Here, we apply a crystal structure prediction method to the current record-holding $T_c$ material, LaH$_{10}$, and a candidate for even higher $T_c$,…
The crystallographic (charge-ordered) and magnetic superstructures of La0.333Ca0.667MnO3 were studied by high-resolution synchrotron x-ray and neutron powder diffraction. In the antiferromagnetic structure, which was refined using a…