189 citations · 861 across the 14 of their papers we have counts for
14 papers
One-dimensional half-metallic interfaces of two-dimensional honeycomb insulators
N. C. Bristowe, Massimiliano Stengel, P. B. Littlewood +2
We study zigzag interfaces between insulating compounds that are isostructural to graphene, specifically II-VI, III-V and IV-IV two-dimensional (2D) honeycomb insulators. We show t…
Native defects in hybrid C/BN nanostructures
J. M. Pruneda
First-principles calculations of substitutional defects and vacancies are performed for zigzag-edged hybrid C/BN nanosheets and nanotubes which recently have been proposed to exhib…
Electrochemical ferroelectric switching: The origin of polarization reversal in ultrathin films
N. C. Bristowe, Massimiliano Stengel, P. B. Littlewood +2
Against expectations, robust switchable ferroelectricity has been recently observed in ultrathin (1 nm) ferroelectric films exposed to air [V. Garcia , Nature {\bf 460},…
Origin of half-semimetallicity induced at interfaces of C-BN heterostructures
J. M. Pruneda
First-principles density functional calculations are performed in C-BN heterojunctions. It is shown that the magnetism of the edge states in zigzag shaped graphene strips and polar…
Nonadiabatic wavepacket dynamics: k-space formulation
J. M. Pruneda, Ivo Souza
The time evolution of wavepackets in crystals in the presence of a homogeneous electric field is formulated in k-space in a numerically tractable form. The dynamics is governed by…
Understanding the Unique Structural and Electronic Properties of SrFeO2
J. M. Pruneda, Jorge Iniguez, Enric Canadell +2
We report a first-principles study of SrFeO, an infinite-layer oxide with Fe atoms in a perfect square-planar coordination down to essentially 0 K. Our results reveal this stri…