We combine high-level theoretical and \emph{ab initio} understanding of graphite to develop a simple, parametrised force-field model of interlayer binding in graphite, including the difficult non-pairwise-additive coupled-fluctuation dispersion interactions. The model is given as a simple additive correction to standard density functional theory (DFT) calculations, of form $ΔU(D)=f(D)[U^{vdW}(D)-U^{DFT}(D)]$ where $D$ is the interlayer distance. The functions are parametrised by matching contact properties, and long-range dispersion to known values, and the model is found to accurately match high-level \emph{ab initio} results for graphite across a wide range of $D$ values. We employ the correction on the difficult bigraphene binding and graphite exfoliation problems, as well as lithium intercalated graphite LiC$_6$. We predict the binding energy of bigraphene to be 0.27 J/m^2, and the exfoliation energy of graphite to be 0.31 J/m^2, respectively slightly less and slightly more than the bulk layer binding energy 0.295 J/m^2/layer. Material properties of LiC$_6$ are found to be essentially unchanged compared to the local density approximation. This is appropriate in view of the relative unimportance of dispersion interactions for LiC$_6$ layer binding.
Atomic bonding and electrical characteristics of two-dimensional graphene/boron nitride van der Waals heterostuctures with manufactured defects via binding energy and bond-charge model
Observation of topological crystalline insulator surface states on (111)-oriented Pb$_{1-x}$Sn$_{x}$Se films
本文报道了用角分辨光电子能谱测量三维拓扑晶体绝缘体Pb $_{1-x}$ Sn $_{x}$ Se（111）取向薄膜的表面态。我们观察到的表面状态与Dirac-like色散在$\barΓ$和$\bar{M}$在表面布里渊区，支持最近的理论预测，这一系列的材料。我们研究了表面态的平行色散各向同性和Dirac点结合能，并进行紧束缚计算来支持我们的发现。相对简单的生长技术是令人鼓舞的，并建议一个明确的路径，为今后的调查应变，邻近性和替代表面取向的作用（铅，锡）硒化合物。
Hybrid k$\cdot$p tight-binding model for subbands and infrared intersubband optics in few-layer films of transition-metal dichalcogenides: MoS$_2$, MoSe$_2$, WS$_2$ and WSe${}_2$
