相关论文: Novel Strontium Carbides Under Compression
Through a systematic structural search we found an allotrope of carbon with Cmmm symmetry which we predict to be more stable than graphite for pressures above 10 GPa. This material, which we refer to as Z-carbon, is formed by pure sp3 bonds…
The structures of compressed rubidium polyhydrides, RbHn with n>1, and their evolution under pressure are studied using density functional theory calculations. These phases, which start to stabilize at only P=2 GPa, consist of Rb+ cations…
The Mg-Si-O system is the major Earth and rocky planet-forming system. Here, through quantum variable-composition evolutionary structure explorations, we have discovered several unexpected stable binary and ternary compounds in the Mg-Si-O…
Compounds harboring active valence electrons, such as unconventional stoichiometric compounds of main group elements including sodium, chlorine, and carbon, have conventionally been perceived as unstable under ambient conditions, requiring…
K-Cl is a simple system displaying all four main types of bonding, as it contains (i) metallic potassium, (ii) elemental chlorine made of covalently bonded Cl2 molecules held together by van der Waals forces, and (iii) an archetypal ionic…
The semimetal antimony (Sb) element doped into hydrogen has been performed theoretically to explored high-pressure crystal structure and superconductivity of antimony hydrides. The unexpected stoichiometry $\textrm{SbH}_\textrm{4}$ with…
The abundant chemical compositions in ternary hydrides bring much more possibility to explore high temperature superconductors under lower pressure. Here we constructed 115 ternary hydrides on the basis of the elements substitution using 16…
Unconventional superconductivity (USC) in a highly correlated kagome system has been theoretically proposed for years, yet the experimental realization is hard to achieve. The recently discovered vanadium-based kagome materials, which…
The computational and experimental exploration of the phase diagrams of binary hydrides under high pressure has uncovered phases with novel stoichiometries and structures, some which are superconducting at quite high temperatures. Herein we…
Ternary hydrides are considered as the ideal candidates with high critical temperature (Tc) stabilized at submegabar pressure, evidenced by the recent discoveries in LaBeH8 (110 K at 80 GPa) and LaB2H8 (106 K at 90 GPa). Here, we…
Boron carbon compounds have been shown to have feasible superconductivity. In our earlier paper [Zheng et al., Phys. Rev. B 107, 014508 (2023)], we identified a new conventional superconductor of LiB3C at 100 GPa. Here, we aim to extend the…
The theoretical exploration of the phase diagrams of binary hydrides under pressure using \emph{ab initio} crystal structure prediction techniques coupled with first-principles calculations has led to the \emph{in silico} discovery of…
Pursuit of superconductivity in light-element systems at ambient pressure is of great experimental and theoretical interest. In this work, we combine a machine learning (ML) method with first-principles calculations to efficiently search…
We have developed an efficient crystal structure prediction (CSP) method for desired chemical compositions, specifically suited for compounds featuring recurring molecules or rigid bodies. We applied this method to two metal chalcogenides:…
Two single crystalline samples with the same nominal composition of Rb0.8Fe2Se2 prepared via slightly different precursor routes under the same thermal processing conditions were investigated at ambient and high pressures. One sample was…
There is a direct relation between the composition of a host star and that of the planets orbiting around it. As such, the recent discovery of stars with unusual chemical composition, notably enriched in carbon instead of oxygen, support…
The effect of pressure on the structural properties of lanthanum sesquicarbide La2C3 (T_c = 13 K) has been investigated at room temperature by angle-dispersive powder x-ray diffraction in a diamond anvil cell. The compound remains in the…
Ru$_3$Sn$_7$, an intermetallic compound with advanced catalytic properties, exhibits a complex crystal structure and intriguing electronic properties, making it an attractive candidate for investigations under high-pressure (HP). The…
A group of newly discovered non-magnetic metal kagome structures AV3Sb5 (A=K, Rb, Cs) have aroused widespread interest in experiment and theory due to their unusual charge density wave (CDW) and intertwined superconductivity. However, they…
We report results of magnetotransport measurements on KV$_3$Sb$_5$ thin flakes under pressure. Our zero-field electrical resistance reveals an additional anomaly emerging under pressure ($p$), marking a previously unidentified phase…