News/Highlights

06.11.2018
 

The determination of the melting points of solids using first principles methods is among the most challenging tasks in materials modelling.

27.09.2018
 

Using ab initio crystal structure prediction we study the high-pressure phase diagram of ABiO3 bismuthates (A = Ba, Sr, Ca) in a pressure range up to...

06.07.2018
 

Controllable metal–insulator transitions (MIT), Rashba–Dresselhaus (RD) spin splitting, and Weyl semimetals are promising schemes for realizing...

02.02.2018
 

Compensating a polar surface

An ionic crystal surface can be electrostatically unstable, and the surface must reconstruct in some way to avoid this...

21.11.2017
 

Die meist zitierten WissenschafterInnen 2017 wurden gekürt: Von der Fakultät für Physik der Universität Wien sind Georg Kresse, Markus Aspelmeyer und...

08.11.2017
 

By combining relativistic density functional theory with an extended spin-1/2 compass-Heisenberg model, we find an antiferromagnetic single-stripe...