相关论文: Stable single-layer honeycomb like structure of si…

Silicene, the silicon equivalent of graphene, is attracting increasing scientific and technological attention in view of the exploitation of its exotic electronic properties. This novel material has been theoretically predicted to exist as…

We report the crystal structures and superconductivity (SC) of LaPt$_{x}$Si$_{2-x}$ ($0.5 \leq x \leq 1.0$) that are solid solutions of LaSi$_{2}$ and LaPtSi with centrosymmetric tetragonal ($I4_{1}/amd$, $D_{4h}^{19}$, \#141) and…

We report here the structural and electronic properties of graphene and silicene (silicon analogue of graphene) investigated using first-principles calculations of their ground state energies employing full-potential (linearized) augmented…

We report the fabrication of (111)-oriented superlattice structures with alternating 2m-layers (m = 1, 2, and 3) of Ca0.5Sr0.5IrO3 perovskite and two layers of SrTiO3 perovskite on SrTiO3(111) substrates. In the case of m = 1 bilayer films,…

\textit{Ab initio} calculations have been performed on hexagonal layers of M$_2$O$_3$ (M being several transition metals of the $5d$ series) sandwiched by a band insulator such as Al$_2$O$_3$ that provides the honeycomb lattice where the…

Atomically thin layered materials are systems with zero limit bulk-to-surface ratio. Their physical properties are determined by two-dimensionality and strongly affected by interfacing with other systems. Therefore, they represent an…

Motivated by the absence of both spin freezing and a cooperative Jahn-Teller effect at the lowest measured temperatures, we study the ground state of Ba3CuSb2O9. We solve a general spin-orbital model on both the honeycomb and the decorated…

Based on the first-principles plane wave calculations, we studied the functionalization of the two-dimensional single layer MoS$_2$ structure via adatom adsorption and vacancy defect creation. Minimum energy adsorption sites are determined…

We construct a physically realistic and analytically tractable model for spin-1 systems with orbital degeneracy on the honeycomb lattice, relevant to honeycomb materials with large Hund's and weak spin-orbit couplings, and two electrons in…

The current family of experimentally realized two-dimensional magnetic materials consist of 3$d$ transition metals with very weak spin-orbit coupling. In contrast, we report a new platform in a chemically bonded and layered 4$d$ oxide, with…

Based on first-principles calculations, we propose that a layered electride Mg2O can serve as an effective substrate, in place of metal substrate, to grow honeycomb borophene (h-borophene). We first confirm the thermodynamic stability of…

This study of elastic and plastic deformation of graphene, silicene, and boron nitride (BN) honeycomb nanoribbons under uniaxial tension determines their elastic constants and reveals interesting features. In the course of stretching in the…

We present our study on atomic, electronic, magnetic and phonon properties of one dimensional honeycomb structure of molybdenum disulfide (MoS$_2$) using first-principles plane wave method. Calculated phonon frequencies of bare armchair…

With large spin-orbit coupling, the $t_{2g}^5$ electron configuration in $d$-metal oxides is prone to highly anisotropic exchange interactions and exotic magnetic properties. In $5d^5$ iridates, given the existing variety of crystal…

We report the crystal structure and magnetic behavior of the $4d^3$ spin-$\frac32$ silicophosphate MoP$_3$SiO$_{11}$ studied by high-resolution synchrotron x-ray diffraction, neutron diffraction, thermodynamic measurements, and ab initio…

Understanding the structure and dynamics of Earth's inner core is essential for constraining its composition, thermal evolution, and seismic properties. Silicon is a probable major component of Earth's core. Using first-principles molecular…

To obtain high-performance spintronic devices with high integration density, two-dimensional (2D) half-metallic materials are eagerly pursued all along. Here, we propose a stable 2D material with a honeycomb-kagome lattice, i.e., the Mg3C2…

Graphene, a honeycomb lattice of carbon atoms ruled by tight-binding interaction, exhibits extraordinary electronic properties due to the presence of Dirac cones within its band structure. These intriguing singularities have naturally…

We investigated the crystal structure, magnetic behavior, and optical properties of the layered honeycomb compound Na2Cu2TeO6. X-ray and neutron diffraction confirmed a monoclinic structure, with Cu ions arranged in dimerized chains.…

The quest for a successful condensed matter theory that incorporates diffusion of cations, whose trajectories are restricted to a honeycomb/hexagonal pattern prevalent in honeycomb layered materials is ongoing, with the recent progress…