28 citations · 142 across the 23 of their papers we have counts for
26 papers
Piezogyration and elastogyration in ternary chalcopyrites from first principles
Asier Zabalo, Fernando Gómez-Ortiz, Aldo H. Romero +1
Natural optical activity arises from the spatial dispersion of the optical response and is described by the rank-two gyration pseudotensor. Its dependence on mechanical stress and…
Uniaxial strain tuning of functional properties in antiferroelectric PbZrO3 membrane capacitors
Umair Saeed, Huazhang Zhang, David Pesquera +5
Lead zirconate (PbZrO3, PZO) is a prototypical antiferroelectric (AFE) system promising for applications such as energy storage and neuromorphic computing. However, in conventional…
Emergence of millimeter-wave resonances in self-assembled ferroelectric metamaterials
Florian Bergmann, Peter Meisenheimer, Aiden Ross +26
Resonators are a key component in modern communications and computing. As demand and technological advances push component requirements into the terahertz regime, there is signific…
Implementation of the hybrid exchange-correlation functionals in the SIESTA code
Yann Pouillon, Bill Clintone Oyomo, James Sifuna +6
We present an efficient and accurate implementation of hybrid exchange-correlation (XC) functionals in the SIESTA code, enabling large-scale simulations based on Hartree-Fock-type…
The hidden ferroelectric chiral ground state of silver niobate
Safari Amisi, Fernando Gómez-Ortiz, Eric Bousquet +1
Silver niobate is a conventional perovskite oxide compound, known to exhibit a rich polymorphism. Although often classified as antiferroelectric, its low-temperature structure rema…
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,…
Structural Chirality and Natural Optical Activity across the -to- Phase Transition in SiO and AlPO from first-principles
F. Gómez-Ortiz, A. Zabalo, A. M. Glazer +3
Natural optical activity (NOA), the ability of a material to rotate the plane of polarized light, has traditionally been associated with structural chirality. However, this relatio…
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…
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…
Emergence of Transverse Dielectric Response in Ferroelectric Dielectric Heterostructures
Fernando Gómez-Ortiz, Ramamoorthy Ramesh, Javier Junquera
We report the emergence of a transverse dielectric response in PbTiO/SrTiO superlattices hosting polar vortex structures. Using second-principles simulations, we find t…
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…
Pathways to crystal chirality An algorithm to identify new displacive chiral phase transitions
Fernando Gómez-Ortiz, Aldo H. Romero, Eric Bousquet
We present an algorithm that integrates pseudosymmetry search with first-principles calculations to systematically identify achiral parent structures and establish potential chiral…
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…
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…
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…
Structural chirality and related properties in the periodic inorganic solids: Review and perspectives
Eric Bousquet, Mauro Fava, Zachary Romestan +3
Chirality refers to the asymmetry of objects that cannot be superimposed on their mirror image. It is a concept that exists in various scientific fields and has profound consequenc…
Structural chirality measurements and computation of handedness in periodic solids
Fernando Gómez-Ortiz, Mauro Fava, Emma E. McCabe +2
We compare the various chirality measures most widely used in the literature to quantify chiral symmetry in extended solids, i.e., the continuous chirality measure, the Hausdorff d…
Liquid-crystal-like dynamic transition in ferroelectric/dielectric superlattices
Fernando Gómez-Ortiz, Mónica Graf, Javier Junquera +2
Nanostructured ferroelectrics display exotic multidomain configurations resulting from the electrostatic and elastic boundary conditions they are subject to. While the ferroelectri…
Kittel law and domain formation mechanism in PbTiO/SrTiO superlattices
Fernando Gómez-Ortiz, Hugo Aramberri, Juan M. López +3
We report second-principles simulations on the structural and energetic properties of domains in (PbTiO)/(SrTiO) superlattices. For the explored layer thick…
Berezinskii-Kosterlitz-Thouless phases in ultra-thin PbTiO/SrTiO superlattices
Fernando Gómez-Ortiz, Pablo García-Fernández, Juan M. López +1
We study the emergence of Berezinskii-Kosterlitz-Thouless (BKT) phases in (PbTiO)/(SrTiO) superlattices by means of second-principles simulations. Beyond a threshol…
Melting of Polarization Vortices Crystals and Chiral Phase Transitions in Oxide Superlattices
Fernando Gómez-Ortiz, Pablo García-Fernández, Juan M. López +1
We study the equilibrium arrangements of polarization vortices in (PbTiO)/(SrTiO) superlattices by means of second-principles simulations. We find that, at low temp…
Order-disorder transitions in a polar vortex lattice
Linming Zhou, Cheng Dai, Peter Meisenheimer +9
Order-disorder transitions are widely explored in various vortex structures in condensed matter physics, i.e., in the type-II superconductors and Bose-Einstein condensates. In this…
Electric Field Control of Chirality
Piush Behera, Molly A. May, Fernando Gómez-Ortiz +18
Polar textures have attracted significant attention in recent years as a promising analog to spin-based textures in ferromagnets. Here, using optical second harmonic generation bas…