Ab initio calculations on electronic states of CaOH

Approximate ab initio calculations of electronic structure of amorphous silicon

We report on ab initio calculations of electronic states of two large and realistic models of amorphous silicon generated using a modified version of the Wooten-Winer-Weaire algorithm and relaxed, in both cases, with a Keating and a modified Stillinger-Weber potentials. The models have no coordination defects and a very narrow bond-angle distribution. We compute the electronic density-of-states...

Electronic Structure of Silicon Nanowires Matrix from Ab Initio Calculations

An investigation of the model of porous silicon in the form of periodic set of silicon nanowires has been carried out. The electronic energy structure was studied using a first-principle band method-the method of pseudopotentials (ultrasoft potentials in the basis of plane waves) and linearized mode of the method of combined pseudopotentials. Due to the use of hybrid exchange-correlation potent...

Ab initio electronic structure calculations of solid, solution-processed metallotetrabenzoporphyrins

An ab initio study of the electronic structures of solid metallotetrabenzoporphyrins (MTBPs) utilized in organic transistors and photovoltaics is presented. Band structures, densities of states, and orbitals are calculated for H2, Cu, Ni, and Zn core substitutions of the unit cell of solid TBP, as deposited via soluble precursors that are thermally annealed to produce polycrystalline, semicondu...

Electronic states and nature of bonding in the molecule MoC by all electron ab initio calculations

Electronic states of the Cr2O3(0001) surface from ab initio embedded cluster calculations

The electronic structure of the Cr2O3(0001) surface is studied by means of ab initio embedded cluster calculations. Charge distributions and local d–d excitations are analysed for different geometrical relaxations of the surface. In the ground state there is considerable delocalization of electrons from the oxygen 2p band into the partly occupied 3d AOs of the Cr cations at the surface such tha...