112 citations · 290 across the 25 of their papers we have counts for
27 papers
Domain-wall-to-domain interconversion in a polar conducting oxide
Martin F. Sarott, Majid Ahmadi, Johanna van Gent González +13
Domain walls in ferroic crystals are topological defects with a symmetry distinct from the domain interior, allowing them to display functionalities that are otherwise forbidden in…
Polar discontinuity screening by charge disproportionation in ferroelectric-nickelate superlattices
Edith Simmen, Jonathan Amara, Philippe Ghosez +1
We use density functional theory (DFT) to demonstrate rearrangement of charge disproportionation as a new mechanism for screening polar discontinuities at heterointerfaces. We focu…
Tilt-driven ferrielectricity in PbZrO
Huazhang Zhang, Ying Liu, Carson Carroll +6
We reveal a tilt-driven mechanism for ferrielectricity in prototypical antiferroelectric PbZrO. Specifically, introducing an additional octahedral tilt into the antiferroelectr…
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…
Unlocking Static Polarization and Strain Density Waves in Perovskites by Softening a Hidden Antiferrodistortive Tilt Gradient Mode
Yajun Zhang, Devesh R. Kripalani, Xu He +9
Spin density waves (SDWs) represent a fundamental paradigm of spatially modulated order in condensed matter systems, yet their electrical and mechanical analogues polarization and…
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.…
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,…
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…
Ferroelectric Properties and Topological Polar Textures of PbTiO from a Second-Principles Open-Source Interatomic Potential
Louis Bastogne, Philippe Ghosez
We introduce an open-source, fully atomistic second-principles interatomic potential for lead titanate (PbTiO3), a benchmark ferroelectric material known for its strong polarizatio…
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…
Strain dependence of the Bloch domain component in 180 domains in bulk PbTiO from first-principles
Stephen Chege, Louis Bastogne, Fernando Gómez-Ortiz +4
We investigate the emergence of Bloch-type polarization components in 180 ferroelectric domain walls in bulk PbTiO under varying mechanical boundary conditions, using…
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…
Tailoring non-collinear magnetism and 3d 4f exchange interactions in RVO epitaxial thin films
O. Copie, J. Varignon, I. C. Infante +8
In orthorhombic perovskite oxides (RMO), substituting R rare-earth cations tailors the spin, orbital, and charge degrees of freedom of the central M transition me…
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…
Inhomogeneous Electric Fields for Precise Control and Displacement of Polar Textures
Fernando Gómez-Ortiz, Louis Bastogne, He Xu +1
Since the discovery of polar topological textures, achieving efficient control and manipulation of them has emerged as a significant challenge for their integration into nanoelectr…
Rational Control of Magnonic and Electronic Band Splittings
Subhadeep Bandyopadhyay, Anoop Raj, Philippe Ghosez +2
We provide a theoretical demonstration of controllable non-relativistic spin splitting in both electronic and magnonic bands via targeted structural distortions tied to specific ph…
Switchable Skyrmion-Antiskyrmion Tubes in Rhombohedral BaTiO and Related Materials
Fernando Gómez-Ortiz, Louis Bastogne, Sriram Anand +3
Skyrmions are stable topological textures that have garnered substantial attention within the ferroelectric community for their exotic functional properties. While previous studies…
Assessing the nature of nanoscale ferroelectric domain walls in lead titanate multilayers
Edoardo Zatterin, Petr Ondrejkovic, Louis Bastogne +12
The observation of unexpected polarisation textures such as vortices, skyrmions and merons in various oxide heterostructures has challenged the widely accepted picture of ferroelec…
Lattice-distortion couplings in antiferroelectric perovskite and comparison with
Huazhang Zhang, Konstantin Shapovalov, Safari Amisi +1
Lead-free antiferroelectric perovskite is nowadays attracting extensive research interests due to its promising applications in energy storage. Although great progres…
Dynamical manipulation of polar topologies from acoustic phonon pumping
Louis Bastogne, Fernando Gómez-Ortiz, Sriram Anand +1
Since the recent discovery of polar topologies, a recurrent question has been in the way to remotely tune them. Many efforts have focused on the pumping of polar optical phonons fr…
Structurally triggered orbital and charge orderings in TlMnO and related compounds
Subhadeep Bandyopadhyay, Philippe Ghosez
Rare earth perovskites (MO), with electronic occupation of the M states, display different types of metal-insulator transition. For manganites (M=Mn)…
Finite-temperature properties of antiferroelectric perovskite from deep learning interatomic potential
Huazhang Zhang, Hao-Cheng Thong, Louis Bastogne +3
The prototypical antiferroelectric perovskite (PZO) has garnered considerable attentions in recent years due to its significance in technological applications and fun…
Engineering Symmetry Breaking Interfaces by Nanoscale Structural-Energetics in Orthorhombic Perovskite Thin Films
Duncan T. L. Alexander, Hugo Meley, Michael Marcus Schmitt +4
The atomic configuration of phases and their interfaces is fundamental to materials design and engineering. Here, we unveil a transition metal oxide interface, whose formation is d…