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@ARTICLE{Rushchanskii:858496,
author = {Rushchanskii, Konstantin and Blügel, Stefan and Ležaić,
Marjana},
title = {{R}outes for increasing endurance and retention in {H}f{O}
2 -based resistive switching memories},
journal = {Physical review materials},
volume = {2},
number = {11},
issn = {2475-9953},
address = {College Park, MD},
publisher = {APS},
reportid = {FZJ-2018-07368},
pages = {115002},
year = {2018},
abstract = {We investigate metastable and thermodynamically stable
phases that can be expected to occur in electroformed
filaments in resistively switching hafnia, and discuss their
relevance for the switching process. To this end, we conduct
a study, based on density functional theory combined with an
evolutionary algorithm determining the composition-dependent
(meta)stable phases in HfOx, focusing on the region 0<x<2.
We find that oxygen vacancies in hafnia tend to form regular
patterns, which leads to periodic metastable structures
featuring one-dimensional open channels, thus favoring ionic
conductivity in the host material, i.e., oxygen migration.
The band gap of such structures is systematically lowered
with increasing oxygen deficiency, resulting in metallic
behavior when oxygen migrates out of the channels. Moreover,
we find that the solubility of oxygen in metallic Hf is very
high, up to one oxygen per six metallic atoms, the
concentration corresponding to a thermodynamically stable
and ordered metallic compound, Hf6O. Therefore, thick enough
metallic capping of Hf could play the role of an active
electrode for hosting oxygen which migrates out of HfO2. In
combination with reversible oxygen migration in predicted
suboxide phases, this should lead to robust resistive memory
cells with high endurance and long retention.},
cin = {IAS-1 / PGI-1 / JARA-FIT / JARA-HPC},
ddc = {530},
cid = {I:(DE-Juel1)IAS-1-20090406 / I:(DE-Juel1)PGI-1-20110106 /
$I:(DE-82)080009_20140620$ / $I:(DE-82)080012_20140620$},
pnm = {142 - Controlling Spin-Based Phenomena (POF3-142) / 143 -
Controlling Configuration-Based Phenomena (POF3-143) / Ab
initio study of novel multiferroic materials
$(jiff38_20090701)$},
pid = {G:(DE-HGF)POF3-142 / G:(DE-HGF)POF3-143 /
$G:(DE-Juel1)jiff38_20090701$},
typ = {PUB:(DE-HGF)16},
UT = {WOS:000451589500005},
doi = {10.1103/PhysRevMaterials.2.115002},
url = {https://juser.fz-juelich.de/record/858496},
}