1 citations · 1 across the 1 of their papers we have counts for
3 papers
Abinit 2025: New Capabilities for the Predictive Modeling of Solids and Nanomaterials
Matthieu J. Verstraete, Joao Abreu, Guillaume E. Allemand +71
Abinit is a widely used scientific software package implementing density functional theory and many related functionalities for excited states and response properties. This paper p…
Finite-temperature properties and the hidden ferroelectric phase of bulk CaTiO from second principles
Huazhang Zhang, Michael Marcus Schmitt, Louis Bastogne +2
A second-principles effective interatomic potential is introduced for the prototypical perovskite CaTiO (CTO), relying on a Taylor polynomial expansion of the Born-Oppenheimer…
Vortices and antivortices in antiferroelectric PbZrO3
Ying Liu, Huazhang Zhang, Konstantin Shapovalov +8
Although ferroelectric materials are characterised by their parallel arrangement of electric dipoles, in the right boundary conditions these dipoles can reorganize themselves into…