Related papers: Silicane and germanane: tight-binding and first-pr…
Two dimensional allotropes of group IV substrates including silicene, germanene and stanene have recently attracted considerable attention in nanodevice fabrication industry. These materials involving the buckled structure have been…
The structural and electronic properties of the hydrides of silicene and germanene have been studied using ab initio calculations. The trend for the M-H (M=C, Si, Ge) bond lengths, and corresponding bond energies, is consistent with the…
The O2 dissociation and O atoms adsorption on free-standing germanene are studied by using first-principles calculations in this letter. Compared with the spontaneous dissociation of oxygen molecule on free-standing silicene in air,…
Exploration of the unusual properties of the two-dimensional materials silicene and germanene is a very active research field in recent years. This article therefore reviews the latest developments, focusing both on the fundamental…
We investigate the energy dispersion of the edge states in zigzag silicene, germanene and stanene nanoribbons with and without hydrogen termination based on a multi-orbital tight-binding model. Since the low buckled structures are crucial…
The first-order continuum PDE model proposed by Bistritzer and MacDonald in \cite{bistritzer2011moire} accurately describes the single-particle electronic properties of twisted bilayer graphene (TBG) at small twist angles. In this paper, we…
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 rich novel materials class of iron based superconductors turned out to exhibit a very complex electronic structure, despite of the simplicity of their crystal structures. For various approaches to study the instability against magnetic…
We present first-principles calculations of silicene/graphene and germanene/graphene bilayers. Various supercell models are constructed in the calculations in order to reduce the strain of the lattice-mismatched bilayer systems. Our…
Silicene, germanene and stanene likely to graphene are atomic thick material with interesting properties. We employed first-principles density functional theory (DFT) calculations to investigate and compare the interaction of Na or Li ions…
Twisted bilayer graphene (TBG) has taken the spotlight in the condensed matter community since the discovery of correlated phases at the so-called magic angle. Interestingly, the role of a substrate on the electronic properties of TBG has…
Successful isolation of graphene from graphite opened a new era for material science and con- densed matter physics. Due to this remarkable achievement, there has been an immense interest to synthesize new two dimensional materials and to…
We address a simple but fundamental issue arising in the study of graphene, as well as of other systems that have a crystalline structure with more than one atom per unit cell. For these systems, the choice of the tight-binding basis is not…
The structural, electronic and dynamical properties of a group of 2D germanium-based compounds, including GeC, GeN, GeO, GeSi, GeS, GeSe, and germanene, are investigated by employing first-principles calculations. The most stable structure…
We use \textit{ab initio} molecular dynamics simulations to investigate the properties of the dry surface of pure silica and sodium silicate glasses. The surface layers are defined based on the atomic distributions along the direction…
The oxygen adsorption and dissociation on pristine silicene surface are studied by use of first-principles in this letter. The oxygen adsorption and dissociation on pristine silicene surface are studied by use of first-principles in this…
Finite-temperature calculations are relevant for rationalizing material properties yet they are computationally expensive because large system sizes or long simulation times are typically required. Circumventing the need for performing many…
We propose a novel approach to model amorphous materials using a first principles density functional method while simultaneously enforcing agreement with selected experimental data. We illustrate our method with applications to amorphous…
We derive electronic tight-binding Hamiltonians for strained graphene, hexagonal boron nitride and transition metal dichalcogenides based on Wannier transformation of {\it ab initio} density functional theory calculations. Our microscopic…
Common models describing magnetotransport properties of periodically modulated two--dimensional systems often either directly start from a semiclassical approach or give results well conceivable within the semiclassical framework. Recently,…