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Ab initio calculation of thermal boundary resistance at the interface of metals with GeTe, In $$_3$$ 3 SbTe $$_2$$ 2 and In $$_2$$ 2 GeTe $$_3$$ 3 phase change compounds

Autor: S. Gabardi, Davide Campi, Marco Bernasconi

Publikováno v: Journal of Computational Electronics. 16:1003-1010

First principles calculations of phonon dispersion relations have been performed to estimate the phononic contribution to the thermal boundary resistance at the interfaces between GeTe, In $$_3$$ SbTe $$_2$$ and In $$_2$$ GeTe $$_3$$ phase change com

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::462c91a36f6d19c549a6ea7ed0b7d947
https://doi.org/10.1007/s10825-017-1097-1

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Akademický článek

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First-principles study of the liquid and amorphous phases of In2Te3

Autor: S. Gabardi, Daniele Dragoni, Marco Bernasconi

Structural, dynamical, and electronic properties of the liquid and amorphous phase of the ${\mathrm{In}}_{2}{\mathrm{Te}}_{3}$ compound have been studied by means of density functional molecular dynamics simulations. This system is of interest as a p

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ea884800b7708dbe9f8bd11659a9460e
http://hdl.handle.net/10281/177137

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Influence of the exchange and correlation functional on the structure of amorphous InSb and In3SbTe2 compounds

Autor: Thomas D. Kühne, S. Gabardi, Jan H. Los, Marco Bernasconi, S. Caravati

Publikováno v: Journal of Chemical Physics, 144, 20, pp. 10-20
Journal of Chemical Physics, 144, 10-20

We have investigated the structural, vibrational, and electronic properties of the amorphous phase of InSb and In3SbTe2 compounds of interest for applications in phase change non-volatile memories. Models of the amorphous phase have been generated by

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ed95dbe3acb08f0ff1cb937d0afaecc1
https://hdl.handle.net/https://repository.ubn.ru.nl/handle/2066/159863

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Inverse simulated annealing: Improvements and application to amorphous InSb

Autor: Jan H. Los, S. Gabardi, Thomas D. Kühne, Marco Bernasconi

An improved inverse simulated annealing method is presented to determine the structure of complex disordered systems from first principles in agreement with available experimental data or desired predetermined target properties. The effectiveness of

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::52fd377b246725e75144215ec8b5923f
http://hdl.handle.net/10281/110989

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First-principles study of amorphousGa4Sb6Te3phase-change alloys

Autor: Marco Bernasconi, Carlo Massobrio, Mauro Boero, Assil Bouzid, S. Gabardi

Publikováno v: Physical Review B. 91

First-principles molecular dynamics simulations within the density functional theory framework were performed to generate amorphous models of the ${\mathrm{Ga}}_{4}{\mathrm{Sb}}_{6}{\mathrm{Te}}_{3}$ phase change alloy by quenching from the melt. We

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::655400273b7a7f24809a81f87083a15f
https://doi.org/10.1103/physrevb.91.184201

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First-principles study of the amorphous In3SbTe2phase change compound

Autor: Jan H. Los, Thomas D. Kühne, S. Gabardi, Marco Bernasconi

Publikováno v: Physical Review B. 88

Ab initio molecular dynamics simulations based on density functional theory were performed to generate amorphous models of the phase change compound In${}_{3}$SbTe${}_{2}$ by quenching from the melt. In-Sb and In-Te are the most abundant bonds with o

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::1f9a31bf31109ae808cc89b448789968
https://doi.org/10.1103/physrevb.88.174203

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First principles simulation of amorphous InSb

Autor: S. Gabardi, Marco Bernasconi, Jan H. Los, Thomas D. Kühne

Ab initio molecular dynamics simulations based on density functional theory have been performed to generate a model of amorphous InSb by quenching from the melt. The resulting network is mostly tetrahedral with a minor fraction ($10%$) of atoms in a

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a37077880c39620d575fab2589d14bf6
http://hdl.handle.net/10281/45090

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