Computational Materials Science

"Taking the guesswork out of NanoScience and Technology"

Understanding the magnetic, optical, electrical and structural properties of solids in terms of their chemical composition and atomic structure by numerically solving the quantum mechanical equations describing the motion of the electrons is the central research activity of the group Computational Materials Science. These equations contain no input from experiment other than the fundamental physical constants, making it possible to analyze the properties of systems which are difficult to characterize experimentally or to predict the physical properties of materials which have not yet been made. This is especially important when experimentalists attempt to make hybrid structures approaching the nanoscale.


The CMS group is part of the MESA+ institute for Nanotechnology at the University of Twente.

Latest news

Diana Otalvaro

16-09-2016 PhD Defence Diana Otalvaro

On 16 September 2016, Diana Otalvaro successfully defended her thesis entitled
"Of SpInterfaces and Spin Transport across NanoLayers". ... read more

Taher Amlaki

21-06-2016 Publication in Physical Review Letters by Taher Amlaki highlighted on the American Physical Society's "Physics" website

Success in growing germanene on an MoS2 substrate in the PIN group of Harold Zandvliet led Taher Amlaki to study this system theoretically to see how large the spin-orbit-coupling induced band gap would be when germanene interacts with the semiconducting substrate. The results of the experimental and theoretical studies appeared simultaneously in Physical Review Letters and have been highlighted on the American Physical Society's Physics website. ... read more

Zhe Yuan

14-06-2016 Publication in PRB by Zhe Yuan and Paul Kelly

on spin-orbit-coupling induced torque in ballistic Ni domain walls ... read more

Mojtaba Farmanbar

31-05-2016 Publication in PRB by Mojtaba Farmanbar, Taher Amlaki, and Geert Brocks

on a Green’s function approach to edge states in transition metal dichalcogenides ... ... read more