14 papers
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, Fernando Gómez-Ortiz +2
Silver niobate is a conventional perovskite oxide compound, known to exhibit a rich polymorphism. Although often classified as antiferroelectric, its low-temperature structure rema…
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…
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…
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…