189 citations · 861 across the 14 of their papers we have counts for
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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…
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…
Electronic stopping power in insulators from first principles
J. M. Pruneda, D. Sanchez-Portal, A. Arnau +2
Using time-dependent density-functional theory we calculate from first principles the rate of energy transfer from a moving proton or antiproton to the electrons of an insulating m…
Ferrodistortive instability at the (001) surface of half-metallic manganites
J. M. Pruneda, V. Ferrari, P. B. Littlewood +2
We present the structure of the fully relaxed (001) surface of the half-metallic manganite La0.7Sr0.3MnO3, calculated using density functional theory within the generalized gradien…