Related papers: Complex Band Structures and Decay Length in Polyet…
The bandstructure of pentacene is calculated using first-principles density functional theory. A large anisotropy of the hole and electron effective masses within the molecular planes is found. The band dispersion of the HOMO and the LUMO…
In this work, we performed tight binding calculations of the electronic structure of III-V semiconductors compounds and their alloys based on the Extended H\"uckel Theory (EHT), where the H\"uckel parameters for the binary compounds were…
Superconductivity in hole-doped Li_xNbO_2 has been reported with T_c ~ 5 K in the range 0.45 < x < 0.8. The electronic structure is based on a two-dimensional triangular Nb lattice. The strong trigonal crystal field results in a single Nb…
In this study, using the density functional theory, we have investigated the bulk physical properties like structural, electronic band structure, elastic properties, thermal properties, optical properties and bonding features of AlPO4…
One-dimensional nonlinear phononic crystals have been assembled from periodic diatomic chains of stainless steel cylinders alternated with Polytetrafluoroethylene (PTFE) spheres. We report the presence of acoustic band gaps in the…
The conducting polymer poly(3,4-ethylenedioxythiophene) (PEDOT) is one of the most researched materials. The 1980s bipolaron model remains the dominant interpretation of the electronic structure of PEDOT. Recent theoretical studies have…
Based on density functional theory calculations, the structural and electronic properties of polythiophene in periodic and oligomer forms have been investigated. In particular, the effects of Li or Cl adsorption onto a monolayer and Li or…
The electronic structure of crystalline CdTe, CdO, $\alpha$-TeO$_2$, CdTeO$_3$ and Cd$_3$TeO$_6$ is studied by means of first principles calculations. The band structure, total and partial density of states, and charge densities are…
The electronic band structure of cubic HfO2 is calculated using an it ab initio all-electron self--consistent linear augmented plane-wave method, within the framework of the local-density approximation and taking into account…
Ultrathin polymer-graphene heterostructures are promising materials for next generation optoelectronic and photovoltaic technologies, while the influence of the polymer's structural variation on interfacial charge transfer remains unclear.…
We report a detailed theoretical study of the structural, vibrational, and optical properties of solid nitromethane using first principles density functional calculations. The ground state properties were calculated using a plane wave…
The electronic structure of chair-type biphenylene ribbons is studied within the framework of the Hubbard Hamiltonian in the approximation of static fluctuations. An expression is obtained for the Fourier transform of the Green's functions,…
The optimized effective potential (OEP) method allows for calculation of the local, effective single particle potential of density functional theory for explicitly orbital-dependent approximations to the exchange-correlation energy…
We present polaron effective masses and selected polaron band structures of the Holstein molecular crystal model in 1-D as computed by the Global-Local variational method over a wide range of parameters. These results are augmented and…
We consider an electron-phonon system in two and three dimensions on square, hexagonal and cubic lattices. The model is a modification of the standard Holstein model where the optical branch is appropriately curved in order to have a…
From first principles calculations, we investigate the stability and physical properties of single layer h-BN sheet chemically functionalized by various groups viz. H, F, OH, CH3, CHO, CN, NH2 etc. We find that full functionalization of…
We report on a capacitance study of dual gated bilayer graphene. The measured capacitance allows us to probe the electronic compressibility as a function of carrier density, temperature, and applied perpendicular electrical displacement D.…
It is shown that, an entire class of off-diagonally disordered linear lattices composed of two basic building blocks and described within a tight binding model can be tailored to generate absolutely continuous energy bands. It can be…
The band structure of alfa-(Per)2M(mnt)2, leads to a description of these materials as nearly perfectly one dimensional conductors. The conduction is mainly along the stacking direction of the partially oxidized perylene molecules,…
Phosphorene and its components are highly reactive to oxygen when exposed to ambient conditions due to the presence of lone pairs of electrons on phosphorus atoms. Functionalization serves as a solution to prevent the chemical degradation…