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Enhancing the fracture toughness of diamond while preserving its hardness is a significant challenge. Traditional toughening strategies have primarily focused on modulating the internal microstructural units of diamonds, including…
Electronic and structural properties of a 3D carbon allotrope made of Hopf-linked graphenes, which we call a Hopfene - a type of topological crystal, are examined by semi-empirical molecular-orbital and density-functional-theoretical…
Heterointerfaces of cubic boron nitride (cBN) with diamond have garnered significant interest due to their ultra-wide bandgaps and small lattice mismatch ($\sim1.5$\%), offering promising advancements in high-power and high-frequency…
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…
Using density functional theory calculations we show that the recently-synthesized, superhard diamond-like BC$_5$ is superconducting with a critical temperature of the same order than that of MgB$_2$. The average electron-phonon coupling is…
By electron and X-ray diffraction we establish that the CrB$_4$ compound discovered over 40 years ago crystallizes in the $oP10$ (\emph{Pnnm}) structure, in disagreement with previous experiments but in agreement with a recent…
We have found that body-centered cubic (bcc) HfMoNbTiZr is a type-II BCS high-entropy alloy (HEA) superconductor with a superconducting critical temperature of $T_\mathrm{c}$=4.1 K. By employing a Debye temperature $\theta_\mathrm{D}$ of…
Discovery of high-temperature superconductivity in hydrogen-rich compounds has fuelled the enthusiasm for finding materials with more promising superconducting properties among hydrides. However, the ultrahigh pressure needed to synthesize…
Carbyne, an infinite linear chain of carbon atoms, is the truly one-dimensional allotrope of carbon. While ideal carbyne and its fundamental properties have remained elusive, carbyne-like materials like carbyne chains confined inside carbon…
In this work a systematic approach to the search for all-$sp^2$ bonded carbon allotropes with low density is presented. In particular, we obtain a number of novel energetically stable crystal structures, whose arrangement is closely related…
Atomically thin graphene exhibits fascinating mechanical properties, although its hardness and transverse stiffness are inferior to those of diamond. To date, there hasn't been any practical demonstration of the transformation of…
Graphene is known as a two-dimensional Dirac semimetal, in which electron states are described by the Dirac equation of relativistic quantum mechanics. Three-dimensional analogues of graphene are characterized by Dirac points or lines in…
The discovery of a superconducting phase in sulfur hydride under high pressure with a critical temperature above 200 K has provided a new impetus to the search for even higher $T_c$. Theory predicted and experiment confirmed that the phase…
The elemental two-dimensional (2D) materials such as graphene, silicene, germanene, and black phosphorus have attracted considerable attention due to their fascinating physical properties. Structurally they possess the honeycomb or…
Clathrates are lightweight, cage-like, fully-sp3 three dimensional (3D) structures that are experimentally-available for several host elements of the IV group. However, carbon clathrates are as yet hypothetical structures. Herein, the…
Using the density-functional-based tight-binding method we performed a systematic comparative study of stability, structural and electronic properties for 12 various types of graphene allotropes, which are likely candidates for engineering…
This work introduces a new class of two-dimensional crystals with the structure AC$_8$XC$_8$, consisting of two layers of graphene, a chalcogen (X = O, S, Se, Te) intercalation layer, and an alkaline earth (A = Be, Ca, Mg, Sr, Ba) adlayer.…
The abundant bonding possibilities of Carbon stimulate the design of numerous carbon allotropes, promising the foundation for exploring structure-functionality relationships. Herein, utilizing the space bending strategy, we successfully…
The exploration of topological phases in carbon allotropes offers a fascinating avenue to realize topological devices based on carbon materials. Here, using first-principles calculations, we propose a novel metastable carbon allotrope,…
The electron-phonon coupling of a theoretically devised carbon phase made by assembling the smallest fullerenes C$_{20}$ is calculated from first principles. The structure consists of C$_{20}$ cages in an {\it fcc} lattice interlinked by…