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

• Autorzy: Ikeda M. , Kresse G. , Nabatame T. , Toriumi A.
• Konferencja: E-MRS 2004 Fall Meeting Warsaw, Poland , 6-10 September,2004
• Języki publikacji: EN

Abstrakty

EN

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.

Słowa kluczowe

EN

HfO2; Hf1-xSixO2; amorphous; first principles; molecular dynamics

• Wydawca: De Gruyter
• Czasopismo: Materials Science Poland
• Rocznik: 2005
• Tom: Vol. 23, No. 2
• Strony: 401--406
• Opis fizyczny: Bibliogr. 8 poz.

Twórcy

autor

Ikeda M.

• MIRAI, Association of Super-Advanced Electronics Technologies, Tsukuba, Japan

autor

Kresse G.

• Institut für Materialphysik, Universität Wien, Wien, Austria

autor

Nabatame T.

• MIRAI, Association of Super-Advanced Electronics Technologies, Tsukuba, Japan

autor

Toriumi A.

• MIRAI, Advanced Semiconductor Research Center, National Institute of Advanced Industrial Science and Technologies (AIST), Tsukuba, Japan
• Department of Materials Science, School of Engineering, University of Tokyo, Tokyo, Japan

Bibliografia

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• [7] VANDERBILT D.,ZHAO X., presented at MRS 2003 Fall Meeting in Boston; ZHAO X., CERESOLI D., VANDERBILT D., Phys. Rev. B, 71 (2005), 085107.
• [8] IKEDA M., KRESSE G., NABATAME T., TORIUMI A., Extended Abstracts of SSDM 2004 (2004), 798.