Serge and John Mangeri visit Argonne National Lab in the summer

This summer, John Mangeri participated in the highly selective Givens Associates program conducted by the Mathematics and Computer Science division at Argonne, working on the Ferret code development for more than two months. John’s main goal was to implement and test coupling among the polar, elastic and electrostatic degrees of freedom. This is now done, as shown in the picture below, which depicts an (exaggerated) elastic distortion in a 60 x 60 nm PbTiO3 plate with in-plane polar domains. Serge joined John at Argonne for a few weeks, providing mostly cheerleading support for the project.
image1coupled_60nm

 

John’s paper on finite element modeling of core-shell nanoparticles soon to appear in Phys. Rev. Applied

A paper by John Mangeri, Serge Nakhmanson and our collaborators Olle Heinonen (Argonne) and Dima Karpeyev (UChicago) entitled “Elastic and surface strain influence on optical properties of semiconducting core-shell nanoparticles” was recently accepted to Phys. Rev. Applied. A teaser image for this paper is shown on the right. teaser_image

 

Lydie Louis to participate in the Summer Computational school in Paris

Lydie has been selected to participate in Paris International School on Advanced Computational Materials Science (PISACMS2015) — a week long affair that will take place at Sorbonne in August of 2015. The school will cover a broad range of computational techniques from classical molecular dynamics to quantum Monte-Carlo. Congratulations to Lydie!

A paper describing the properties of layered Barium Zirconate out in Phys Rev B

Structural, vibrational, and dielectric properties of Ruddlesden-Popper Ba2ZrO4 from first principles, by Lydie Louis and Serge Nakhmanson. The picture below shows a tentative sequence of Ba2ZrO4 epitaxial phases — determined by evaluating the behavior of low-frequency vibrational modes — depending on the changing biaxial strain Īµs.

BZO214_phases