Bismuth iron garnet: Ab initio study of electronic properties

Ab-initio study of Electronic, Optical, Dynamic and Thermoelectric properties of CuSbX2 (X=S,Se) compounds

Abstract: In this work we investigate the electronic, optical, dynamic and thermoelectric properties of ternary copper-based Chalcogenides CuSbX2 (X= S, Se) compounds. Calculations are based on density functional theory and the semi-classical Boltzmann theory. Computations have been carried out by using Quantum-Espresso (PWSCF) package and ab-initio pseudo-potential technique. To estimate the e...

Electronic and elastic properties of yttrium gallium garnet under pressure from ab initio studies

The Electronic and Optical Properties of ‎Pristine, Fluorinated and Chlorinated ‎Pentacene Molecules: An ab-initio Study

   In This research the effect of fluorine and chlorine substituents on the electronic and opticalproperties of pentacene molecule have been investigated based on density functional theory as implemented in SIESTA code. The results show thatthe full replacement of hydrogen atoms with fluorine and chlorine in pentacene molecule, leads to ...

Ab initio CI study of the electronic spectrum of bismuth iodide employing relativistic effective core potentials

A relativistic CI treatment including spin-orbit coupling has been carded out for the low-lying electronic states of bismuth iodide, employing effective core potentials for both atoms. The X 3Xground state is computed to have a zero-field splitting of 5096 cm-1, 1086 cm-1 less than the most recent measured value. The a 1A state is predicted to have a T e value of 12336 cm -1, and it is suggeste...

An Ab initio Investigation of Pyrene Electronic Structure

Polycyclic aromatic hydrocarbons (PAHs) are a class of compounds consisting of more than twobenzene rings fused in a linear, angular, or clustered arrangement and do not contain hetero atomsor carry subsistent. PAHs originate from various sources. They are primarily formed byincomplete combustion of carbon-containing fuels such as wood, coal, diesel, fat, or tobacco. Thepresent study reports an...