Related papers: Ultra-hard hexagonal C$_{12}$ with C3 cyclopropane…

Inspired by recent predictions of superconductivity in B-C framework clathrates, we employ density functional theory to explore potential superconductors among hexagonal hydride-substituted compounds with compositions XB$_8$C, XB$_7$C$_2$,…

We report a previously unknown monolayer borophene allotrope and we call it super-B with a flat structure based on the ab initio calculations. It has good thermal, dynamical, and mechanical stability compared with many other typical…

We have characterized the superconducting critical temperature ($T_\mathrm{c}$), the Debye temperature ($\theta_\mathrm{D}$), the electronic specific heat coefficient, and the Vickers microhardness of HfNbTiVZr, NbTiZr, HfNbTi, HfNbZr, and…

By using of the first-principles calculations based on density functional theory, a novel monolayer planar structure named C64-graphyne is predicted. Tetratomic and hexatomic rings, as well as C-C triple bonds exist in this new stable…

We revisit and interpret the mechanical properties of the recently proposed allotrope of carbon, T-carbon [Sheng \emph{et al.}, Phys. Rev. Lett., \textbf{106}, 155703 (2011)], using density functional theory in combination with different…

We have investigated through fully atomistic reactive molecular dynamics and DFT simulations, the mechanical properties and fracture dynamics of novamene, a new 3D carbon allotrope structure recently proposed. Our results showed that…

We present a symmetry-based calculation of the electronic structure of a compound semiconductor quantum dot (QD) in the sp^3s* tight-binding model including the spin-orbit interaction. The Hamiltonian matrix is diagonalized exactly for CdTe…

Heavy fermion materials have been a rich playground for strongly correlated physics for decades. However, engineering tunable and synthesizable heavy fermion materials remains a challenge. We strive to integrate heavy fermion properties…

Group-V elemental monolayers including phosphorene are emerging as promising 2D materials with semiconducting electronic properties. Here, we present the results of first principles calculations on stability, mechanical and electronic…

Boron rich chalcogenides have been predicted to have excellent properties for optical and mechanical applications in recent times. In this regard, we report the electronic, optical and mechanical properties of recently synthesized boron…

The subcarbides B12C3 and B13C2 known for their abrasive properties, can be structurally considered as carbon inserted rhombohedral alpha-B12 and expressed as B12{C-C-C} and B12(C-B-C). Using density functional theory DFT computations, the…

Hexagonal SiGe is a promising material for combining electronic and photonic technologies. In this work, the energetic, structural, elastic and electronic properties of the hexagonal polytypes (2$H$, 4$H$ and 6$H$) of silicon and germanium…

Inspired by the first boron-carbon (B-C) clathrate SrB$_3$C$_3$ and the ternary borohydride KB$_2$H$_8$ [Miao et al., Phys. Rev. B 104 L100504 (2021)], we have performed first-principles density functional theory calculations of the…

Traditionally, all superhard carbon phases including diamond are electric insulators and all conductive carbon phases including graphite are mechanically soft. Based on first-principles calculation results, we report a superhard but…

We identify a new family of boron-rich compounds consisting of interconnected B$_{12}$ icosahedra, and electropositive guest atoms ($X$) in interstitial sites. These structures were found through first-principles crystal structure…

Anthracyne (2DDA). 2DDA consists of chains of Dewar-anthracenes connected by acetylenic linkages. DFT-based simulations show that 2DDA is thermally stable and exhibits no imaginary phonon modes, confirming its dynamic stability. 2DDA is…

We designed and investigated a series of ternary hydride compounds MXH$_{12}$ crystallizing in the cubic $Pm\overline{3}m$ structure as potential rare-earth and alkaline-earth superconductors. First-principles calculations were performed on…

We study the electronic band structure of three-dimensional ABC-stacked (rhombohedral) graphdiyne, which is a new planar carbon allotrope recently fabricated. Using the first-principles calculation, we show that the system is a nodal-line…

Pressure as a clean and efficient tool can bring about unexpected extraordinary physical and chemical properties of matters. The recent discoveries of superconductivity at nearly room temperature in hydrides highlight the power of pressure…

We report the discovery of an ultra-stable antiferromagnetic two-dimensional (2D) CrF3 phase that is energetically more favorable than the traditionally assumed hexagonal structure. Using first-principles calculations and evolutionary…