相关论文: Systematic search for low-enthalpy sp3 carbon usin…
We present a technique to determine the sp$^3$/sp$^2$ ratio of carbon materials which is based on the electron energy-loss spectroscopy and which uses the theoretical spectrum of graphite obtained from ab initio electronic structure…
Six high-entropy rare earth tetraborides of the tetragonal UB4-prototyped structure have been successfully synthesized for the first time. The specimens are prepared from elemental precursors via high-energy ball mill and in-situ reactive…
Graphene+, a novel carbon monolayer with sp2-sp3 hybridization, is recently reported to exhibit graphene-like Dirac properties and unprecedented out-of-plane half-auxetic behavior [Yu et al, Cell Reports Physical Science, 3 100790 (2022)].…
A dynamic graph algorithm is a data structure that answers queries about a property of the current graph while supporting graph modifications such as edge insertions and deletions. Prior work has shown strong conditional lower bounds for…
Reversible, diffusionless, first-order solid-solid phase transitions accompanied by caloric effects are critical for applications in the solid-state cooling and heat-pumping devices. Accelerated discovery of caloric materials requires…
Recently, a new class of carbon allotrope called protomene was proposed. This new structure is composed of sp2 and sp3 carbon-bonds. Topologically, protomene can be considered as an sp3 carbon structure (~80% of this bond type) doped by sp2…
Two mechanisms of changes from 2D to 3D (D = dimensionality) involving 2D C(sp2) trigonal paving to C(sp3) tetrahedral stacking are proposed through puckering of the 2D layers on one hand and interlayer insertion of extra C on the other…
Structure optimization, which yields the relaxed structure (minimum-energy state), is essential for reliable materials property calculations, yet traditional ab initio approaches such as density-functional theory (DFT) are computationally…
Evolutionary structure searches are used to predict a new class of compounds in the lithium--rich region of the lithium/hydrogen phase diagram under pressure. First principles computations show that LimH, 4<m<9, are stabilized with respect…
Multicomponent transition metal carbides are promising for extreme-environment applications, but identifying compositions that are both synthesizable and hard remains challenging. We fine-tune the MACE machine-learned interatomic potential…
The detailed study of the graphene (gr) moir\'e superlattices emerging due to the mismatch between the substrate's and gr-overlayer crystal lattices is inevitable because of its high technological relevance. However, little is known about…
Recently, Grockowiak $\textit{et al.}$ reported "hot superconductivity" in ternary or multinary compounds based on lanthanum hydride [A. D. Grockowiak $\textit{et al.}$, Front. Electron. Mater. $\textbf{2}$, 837651 (2022)]. In this paper,…
A graphyne (GY) family composed of the triple (sp) and double (sp2) bonds-hybridized carbon atoms is a promising allotrope of carbon for the development of nanoscale electronic devices. Unlike graphene, the GY family containing carbon sp…
We present the application of a fast quasi-adiabatic continuous method to the measurement of specific heat at 4He temperatures, which can be used for the study of a wide range of materials. The technique can be performed in the same…
Compressed hydrides are promising candidates for high-temperature superconductivity, yet achieving simultaneous structural stability and high-Tc at low pressures remains challenging. Here, we introduce a new mechanism for accomplishing this…
The use of pressure to obtain new materials that can be recovered under ambient conditions is a central problem in high-pressure physics. Despite decades of research, this goal has only been achieved in the laboratory for a few notable…
Polymeric nitrogen with single bonds can be created from the molecular form at high pressure and due to large energy difference between triple and single bonds it is interesting as energetic material. Its structure and properties are,…
We present a sample of low-redshift (z<0.133) candidates for extremely low-metallicity star-forming galaxies with oxygen abundances 12+logO/H<7.4 selected from the Data Release 14 (DR14) of the Sloan Digital Sky Survey (SDSS). Three methods…
Graphite intercalation compounds (GICs) have long been recognized as promising candidates for high-temperature superconductivity by intercalation or charge doping, yet experimental progress has stalled with transition temperatures (Tc)…
Hot-filament process was recently employed to convert, totally or partially, few-layer graphene (FLG) with Bernal stacking into crystalline sp$^3$-C sheets at low pressure. Those materials constitute new synthetic carbon nanoforms. The…