First principles molecular dynamics simulations for amorphous HfO2 and Hf1-xSixO2 systems

Minoru Ikeda; Georg Kresse; Toshihide Nabatame; Akira Toriumi

First principles molecular dynamics simulations for amorphous HfO₂ and Hf_1-xSi_xO₂ systems

Minoru Ikeda, Georg Kresse, Toshihide Nabatame, Akira Toriumi

Veröffentlichungen: Beitrag in Fachzeitschrift › Artikel › Peer Reviewed

Abstract

Amorphous phases of HfO2 and Hf1-xSixO2 were obtained using the Projector Augmented Plane Wave method through the melt and quench technique. For the pure HfO2 system, several pore channels appear in the structures. Changes to x in the Hf1-xSixO2 were also studied. As the concentration of Si increases, the size of the pore channels increases, much space appears and two- fold oxygen atoms increase. By calculating the heat of formation energy, it was found that phase separation between amorphous HfO2 and SiO2 occurs at x> 0.1.

Originalsprache	Englisch
Seiten (von - bis)	401-406
Seitenumfang	6
Fachzeitschrift	Materials Science-Poland
Jahrgang	23
Ausgabenummer	2
Publikationsstatus	Veröffentlicht - 2005

ÖFOS 2012

1030 Physik, Astronomie

Zugriff auf Dokument

http://www.materialsscience.pwr.wroc.pl/bi/vol23no2/articles/ms_2005_207.pdf

Zitationsweisen

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title = "First principles molecular dynamics simulations for amorphous HfO2 and Hf1-xSixO2 systems",

abstract = "Amorphous phases of HfO2 and Hf1-xSi xO2 were obtained using the Projector Augmented Plane Wave method through the melt and quench technique. For the pure HfO2 system, several pore channels appear in the structures. Changes to x in the Hf1-xSixO2 were also studied. As the concentration of Si increases, the size of the pore channels increases, much space appears and two-fold oxygen atoms increase. By calculating the heat of formation energy, it was found that phase separation between amorphous HfO 2 and SiO2 occurs at x>0.1.",

author = "Minoru Ikeda and Georg Kresse and Toshihide Nabatame and Akira Toriumi",

note = "Affiliations: MIRAI, Association of Super-Advanced Electronics Technologies (ASET), AIST Tsukuba West 7, 16-1 Onogawa, Tsukuba, 305-8569, Japan; Institut f{\"u}r Materialphysik, Universit{\"a}t Wien, Sensengasse 8/12, A-1090 Wien, Austria; MIRAI, Advanced Semiconductor Research Center (ASRC), National Institute of Advanced Industrial Science and Technologies (AIST), AIST Tsukuba West 7, 16-1 Onogawa, Tsukuba, 305-8569, Japan; Department of Materials Science, School of Engineering, University of Tokyo, 7-3-1, Hongo, Bunkyo-ku, Tokyo, 113-8656, Japan Adressen: Ikeda, M.; MIRAI; Association of Super-Advanced Electronics Technologies (ASET); AIST Tsukuba West 7, 16-1 Onogawa Tsukuba, 305-8569, Japan; email: [email protected] Import aus Scopus: 2-s2.0-22944463360 22.10.2007: Datenanforderung 1935 (Import Sachbearbeiter) 22.10.2007: Datenanforderung 1936 (Import Sachbearbeiter)",

year = "2005",

language = "English",

volume = "23",

pages = "401--406",

journal = "Materials Science-Poland",

issn = "2083-1331",

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number = "2",

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T1 - First principles molecular dynamics simulations for amorphous HfO2 and Hf1-xSixO2 systems

AU - Ikeda, Minoru

AU - Kresse, Georg

AU - Nabatame, Toshihide

AU - Toriumi, Akira

N1 - Affiliations: MIRAI, Association of Super-Advanced Electronics Technologies (ASET), AIST Tsukuba West 7, 16-1 Onogawa, Tsukuba, 305-8569, Japan; Institut für Materialphysik, Universität Wien, Sensengasse 8/12, A-1090 Wien, Austria; MIRAI, Advanced Semiconductor Research Center (ASRC), National Institute of Advanced Industrial Science and Technologies (AIST), AIST Tsukuba West 7, 16-1 Onogawa, Tsukuba, 305-8569, Japan; Department of Materials Science, School of Engineering, University of Tokyo, 7-3-1, Hongo, Bunkyo-ku, Tokyo, 113-8656, Japan Adressen: Ikeda, M.; MIRAI; Association of Super-Advanced Electronics Technologies (ASET); AIST Tsukuba West 7, 16-1 Onogawa Tsukuba, 305-8569, Japan; email: [email protected] Import aus Scopus: 2-s2.0-22944463360 22.10.2007: Datenanforderung 1935 (Import Sachbearbeiter) 22.10.2007: Datenanforderung 1936 (Import Sachbearbeiter)

PY - 2005

Y1 - 2005

N2 - Amorphous phases of HfO2 and Hf1-xSi xO2 were obtained using the Projector Augmented Plane Wave method through the melt and quench technique. For the pure HfO2 system, several pore channels appear in the structures. Changes to x in the Hf1-xSixO2 were also studied. As the concentration of Si increases, the size of the pore channels increases, much space appears and two-fold oxygen atoms increase. By calculating the heat of formation energy, it was found that phase separation between amorphous HfO 2 and SiO2 occurs at x>0.1.

AB - Amorphous phases of HfO2 and Hf1-xSi xO2 were obtained using the Projector Augmented Plane Wave method through the melt and quench technique. For the pure HfO2 system, several pore channels appear in the structures. Changes to x in the Hf1-xSixO2 were also studied. As the concentration of Si increases, the size of the pore channels increases, much space appears and two-fold oxygen atoms increase. By calculating the heat of formation energy, it was found that phase separation between amorphous HfO 2 and SiO2 occurs at x>0.1.

M3 - Article

SN - 2083-1331

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JO - Materials Science-Poland

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