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37 papers · 1 filter
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…
Penta-twinned gold nanoparticles under pressure: a comprehensive study
Camino Martín-Sáncheza, Ana Sánchez-Iglesias, José Antonio Barreda-Argüeso +4
We report on the high-pressure optical and mechanical properties of penta-twinned gold nanoparticles (PT-AuNPs) of different geometries: decahedra, rods and bipyramids. Our results…
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…
Origin of the rich polymorphism of gold in penta-twinned nanoparticles
Camino Martín-Sánchez, Ana Sánchez-Iglesias, José Antonio Barreda-Argüeso +4
We report on the crystallographic structure of penta-twinned gold nanoparticles. Although gold typically exhibits a face-centered cubic (fcc) lattice, other phases have been report…
Comparative study of the high-pressure behavior of ZnV2O6, Zn2V2O7, and Zn3V2O8
D. Diaz-Anichtchenko, D. Santamaria-Perez, T. Marqueno +7
We report a study of the high-pressure structural behavior of ZnV2O6, Zn2V2O7, and Zn3V2O8, which has been explored by means of synchrotron powder x-ray diffraction. We found that…
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…