DFTB Parameters for the Periodic Table: Part 1, Electronic Structure

DFTB Parameters for the Periodic Table: Part 1, Electronic Structure.

A parametrization scheme for the electronic part of the density-functional based tight-binding (DFTB) method that covers the periodic table is presented. A semiautomatic parametrization scheme has been developed that uses Kohn-Sham energies and band structure curvatures of real and fictitious homoatomic crystal structures as reference data. A confinement potential is used to tighten the Kohn-Sh...

Periodic 1. Part

Cerium; Crystal Structure and Position in The Periodic Table

The properties of the cerium metal have intrigued physicists and chemists for many decades. In particular a lot of attention has been directed towards its high pressure behavior, where an isostructural volume collapse (γ phase → α phase) has been observed. Two main models of the electronic aspect of this transformation have been proposed; one where the 4f electron undergoes a change from being ...

The Periodic Electronegativity Table

The origins and development of the electronegativity concept as an empirical construct are briefly examined, emphasizing the confusion that exists over the appropriate units in which to express this quantity. It is shown how to relate the most reliable of the empirical scales to the theoretical definition of electronegativity in terms of the quantum potential and ionization radius of the atomic...

The Electronic and Computer-Aided Periodic Table Prepared for the Visually Impaired Individuals

Visually impaired individuals cannot lead their lives as comfortable as others. Therefore, new applications are being developed every passing day in order to make their lives easier. In this study, an electronic and computer-aided audio device was developed with the aim of making the learning of the periodic table easier for the visually impaired. In this device, a board includes buttons for ea...