相关论文: Stable Thin Clathrate Layers
We present a density functional theory analysis of the negatively charged nitrogen-vacancy (NV$^-$) defect complex in diamond located in the vicinity of (111)- or (100)-oriented surfaces with mixed (N,H)-terminations. We assess the…
We show that the decorated honeycomb lattice supports a number of topological insulating phases with a non-trivial Z_2 invariant and time-reversal symmetry protected gapless edge modes. We investigate the stability of these phases with…
Topological crystalline insulators have been recently predicted and observed in rock-salt structure SnSe $\{111\}$ thin films. Previous studies have suggested that the Se-terminated surface of this thin film with hydrogen passivation, has a…
First-principles density functional simulations were employed to investigate the geometries, electrical properties, and hyperfine structures of various beryllium-doped diamond configurations, including interstitial (Be$_i$), substitutional…
Group-V monolayer materials exhibit intriguing electronic and optical properties, influenced by their unique crystal symmetries and structural phases. In this work, we study arsenic monolayers, investigating their electronic and optical…
The layered RuBr3-RuI3 honeycomb system was synthesized at high-pressures. The crystal structures are centrosymmetric (space group R-3), and based on honeycomb layers of Ru$^{3+}$ (S=1/2). Their basic physical properties are surveyed. The…
Free standing silicene is predicted to display comparable electronic properties as graphene. However, the yet synthesized silicene-like structures have been only realized on different substrates which turned out to exhibit versatile…
The precise knowledge of the atomic order in monocrystalline alloys is fundamental to understand and predict their physical properties. With this perspective, we utilized laser-assisted atom probe tomography to investigate the…
The equilibrium structure and functional properties exhibited by brownmillerite oxides, a family of perovskite-derived structures with alternating layers of $B$O$_6$ octahedra and $B$O$_4$ tetrahedra, viz., ordered arrangements of oxygen…
The stability of transparent spherically symmetric thin shells (and wormholes) to linearized spherically symmetric perturbations about static equilibrium is examined. This work generalizes and systematizes previous studies and explores the…
We study why gold forms planar and cage-like clusters while copper and silver do not. We use density functional theory and norm-conserving pseudo-potentials with and without a scalar relativistic component. For the exchange-correlation…
We address the energy spectrum of honeycomb lattice with various defects or impurities under a perpendicular magnetic field. We use a tight-binding Hamiltonian including interactions with the nearest neighbors and investigate its energy…
Rhombohedral (ABC-stacked) multilayer graphene hosts interaction-driven phases enabled by surface flat bands at large displacement fields. In thick flakes, however, strong screening suppresses internal electric fields, raising the question…
The assembly of colloidal cubic diamond is a challenging process since the shape and interaction parameters and the thermodynamic conditions where this structure is stable are elusive. The simultaneous use of shape-anisotropic particles and…
We report a comparative theoretical study of the \textit{Pnma} and \textit{R-3m} phases of Sb$_2$S$_3$, Bi$_2$S$_3$, and Sb$_2$Se$_3$ close to ambient pressure. Our enthalpy calculations at 0 K show that at ambient pressure the…
In our present work, five previously proposed sp$^3$ carbon crystals were suggested as silicon allotropes and their stabilities, electronic and optical properties were investigated by first-principles method. We find that these allotropes…
The interface between a metal electrode and an organic semiconductor (OS) layer has a defining role in the properties of the resulting device. To obtain a desired performance, interlayers are introduced to modify the adhesion and growth of…
Low-dimensional Si-based semiconductors are unique materials that can both match well with the Si-based electronics and satisfy the demand of miniaturization in modern industry. Owing to the lack of such materials, many researchers put…
Electron bilayers in a strong magnetic field exhibit insulating behavior for a wide range of interlayer separation $d$ for total Landau level fillings $\nu\leq 1/2$, which has been interpreted in terms of a pinned crystal. We study…
In the present paper, we investigate the structural, thermodynamic, dynamic, elastic, and electronic properties of doped 2D diamond C$_4$X$_2$ (X = B or N) nanosheets in both AA$'$A$''$ and ABC stacking configurations, by first-principles…