From the 1 of 5 linked papers with an AI index.
5 papers
Tilt-driven ferrielectricity in PbZrO
Huazhang Zhang, Ying Liu, Carson Carroll +6
The paper demonstrates that adding an octahedral tilt to the antiferroelectric PbZrO₃ structure breaks symmetry and creates a ferrielectric polar phase, confirmed by first‑principl…
Silicon-compatible ideal antiferroelectricity with large digital electromechanical responses enabled by thermal-strain domain engineering
Hao Xiong, Huazhang Zhang, Liang Shu +16
Antiferroelectrics exhibit reversible antipolar-polar transformations, offering a compelling platform for multiple functionalities in modern nanoelectronics, yet deterministic cont…
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…
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…
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…