Interatomic potentials for condensed matter

Interatomic potentials for materials with interacting electrons

Evidence for the significant part played by magnetism in the picture of interatomic interactions in iron and iron-based alloys has recently emerged from density functional studies of the structure of radiation induced defects. In this paper we examine the range of validity of the currently available model interatomic potentials for magnetic iron, investigate the effect of electron–electron inte...

Empirical interatomic potentials optimized for phonon properties

Molecular dynamics simulations have been extensively used to study phonons and gain insight, but direct comparisons to experimental data are often difficult, due to a lack of accurate empirical interatomic potentials for different systems. As a result, this issue has become a major barrier to realizing the promise associated with advanced atomistic-level modeling techniques. Here, we present a ...

Condensed matter

Foreword Physics and physicists play a vital role in underpinning our way of life, improving its quality and contributing in a major way to wealth creation. Innovations as powerful and diverse as the World Wide Web and magnetic resonance imaging (MRI) have emerged from studies in basic physics, becoming everyday technologies in just two decades. It is, therefore, a worthwhile challenge to specu...

Condensed matter.

Abstracts for Condensed Matter Seminars

In this talk, I will propose that the mix valence phenomena in some of the rare earth compounds will naturally lead to non-trivial topology in band structure.One of the typical example is SmB6, where the intermediate valence of Sm generates band inversion at the X point and the non-trivial Z2 index. Other than SmB6, YbB6 and YbB12 are both mix valence compounds. By applying LDA+Gutzwiller to th...