10 papers
First-order polarization process as an alternative to antiferroelectricity
Louis Bastogne, Lukas Korosec, Evgenios Stylianidis +6
Antiferroelectrics generate significant interest since their polarization versus electric field (PE) curves show typical double-hysteresis loops appealing for various applications.…
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…
Mechanical coupling of polar topologies and oxygen octahedra rotations in PbTiO/SrTiO superlattices
Fernando Gómez-Ortiz, Louis Bastogne, Xu He +1
PbTiO/SrTiO artificial superlattices recently emerged as a prototypical platform for the emergence and study of polar topologies. While previous studies mainly focused on t…
Multimodal Topological Textures Arising from Coupled Structural Orders in SrTiO
Fernando Gómez-Ortiz, Louis Bastogne, Philippe Ghosez
Magnetic spin topological textures recently found their electrical counterparts in polar topologies emerging from the condensation of inhomogeneous polar atomic distortions. Here,…
Role of long-range dipolar interactions in the simulation of the properties of polar crystals using effective atomic potentials
Miao Yu, Fernando Gómez-Ortiz, Louis Bastogne +2
Driven by novel approaches and computational techniques, second-principles atomic potentials are nowadays at the forefront of computational materials science, enabling large-scale…
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…