Excitonic and Quasiparticle Life Time Effects on Silicon Electron Energy Loss Spectrum from First Principles

The quasiparticle decays due to electron-electron interaction in silicon are studied by means of first-principles all-electron GW approximation. The spectral function as well as the dominant relaxation mechanisms giving rise to the finite life time of quasiparticles are analyzed. It is then shown that these life times and quasiparticle energies can be used to compute the complex dielectric function including many-body effects without resorting to empirical broadening to mimic the decay of excited states. This method is applied for the computation of the electron energy loss spectrum of silicon. The location and line shape of the plasmon peak are discussed in detail.Comment: 4 pages, 3 figures, submitted to PR

Anisotropic thermal expansion of bismuth from first principles

Some anisotropy in both mechanical and thermodynamical properties of bismuth is expected. A combination of density functional theory total energy calculations and density functional perturbation theory in the local density approximation is used to compute the elastic constants at 0 K using a finite strain approach and the thermal expansion tensor in the quasiharmonic approximation. The overall agreement with experiment is good. Furthermore, the anisotropy in the thermal expansion is found to arise from the anisotropy in both the directional compressibilities and the directional Gr\"uneisen functions.Comment: accepted for publication in PR

Dispersion corrections in graphenic systems: a simple and effective model of binding

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 $\Delta U(D)=f(D)[U^{vdW}(D)-U^{DFT}(D)]$ 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

Simulation of hydrogenated graphene Field-Effect Transistors through a multiscale approach

In this work, we present a performance analysis of Field Effect Transistors based on recently fabricated 100% hydrogenated graphene (the so-called graphane) and theoretically predicted semi-hydrogenated graphene (i.e. graphone). The approach is based on accurate calculations of the energy bands by means of GW approximation, subsequently fitted with a three-nearest neighbor (3NN) sp3 tight-binding Hamiltonian, and finally used to compute ballistic transport in transistors based on functionalized graphene. Due to the large energy gap, the proposed devices have many of the advantages provided by one-dimensional graphene nanoribbon FETs, such as large Ion and Ion/Ioff ratios, reduced band-to-band tunneling, without the corresponding disadvantages in terms of prohibitive lithography and patterning requirements for circuit integration

Pressure-Induced Simultaneous Metal-Insulator and Structural-Phase Transitions in LiH: a Quasiparticle Study

A pressure-induced simultaneous metal-insulator transition (MIT) and structural-phase transformation in lithium hydride with about 1% volume collapse has been predicted by means of the local density approximation (LDA) in conjunction with an all-electron GW approximation method. The LDA wrongly predicts that the MIT occurs before the structural phase transition. As a byproduct, it is shown that only the use of the generalized-gradient approximation together with the zero-point vibration produces an equilibrium lattice parameter, bulk modulus, and an equation of state that are in excellent agreement with experimental results.Comment: 7 pages, 4 figures, submitted to Europhysics Letter

Binding and interlayer force in the near-contact region of two graphite slabs: experiment and theory

Via a novel experiment, Liu \emph{et al.} [Phys. Rev. B, {\bf 85}, 205418 (2012)] estimated the graphite binding energy, specifically the cleavage energy, an important physical property of bulk graphite. We re-examine the data analysis and note that within the standard Lennard-Jones model employed, there are difficulties in achieving internal consistency in the reproduction of the graphite elastic properties. By employing similar models which guarantee consistency with the elastic constant, we find a wide range of model dependent binding energy values from the same experimental data. We attribute some of the difficulty in the determination of the binding energy to: i) limited theoretical understanding of the van der Waals dispersion of graphite cleavage, ii) the mis-match between the strong bending stiffness of the graphite-SiO$_2$ cantilever and the weak asymptotic inter-layer forces that are integrated over to produce the binding energy. We find, however, that the data does support determination of a maximum inter-layer force that is relatively model independent. We conclude that the peak force per unit area is $1.1 \pm 0.15$GPa for cleavage, and occurs at an inter-layer spacing of $0.377\pm 0.013$nm

Energy bands of atomic monolayers of various materials: Possibility of energy gap engineering

The mobility of graphene is very high because the quantum Hall effects can be observed even at room temperature. Graphene has the potential of the material for novel devices because of this high mobility. But the energy gap of graphene is zero, so graphene can not be applied to semiconductor devices such as transistors, LEDs, etc. In order to control the energy gaps, we propose atomic monolayers which consist of various materials besides carbon atoms. To examine the energy dispersions of atomic monolayers of various materials, we calculated the electronic states of these atomic monolayers using density functional theory with structural optimizations. The quantum chemical calculation software "Gaussian 03" was used under periodic boundary conditions. The calculation method is LSDA/6-311G(d,p), B3LYP/6-31G(d), or B3LYP/6-311G(d,p). The calculated materials are C (graphene), Si (silicene), Ge, SiC, GeC, GeSi, BN, BP, BAs, AlP, AlAs, GaP, and GaAs. These atomic monolayers can exist in the flat honeycomb shapes. The energy gaps of these atomic monolayers take various values. Ge is a semimetal; AlP, AlAs, GaP, and GaAs are indirect semiconductors; and others are direct semiconductors. We also calculated the change of energy dispersions accompanied by the substitution of the atoms. Our results suggest that the substitution of impurity atoms for monolayer materials can control the energy gaps of the atomic monolayers. We conclude that atomic monolayers of various materials have the potential for novel devices.Comment: This paper was first presented at the 14th International Conference on Modulated Semiconductor Structures (MSS14) held in Kobe, Japan, on 23 July 200