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

被引：0

作者：

Ikeda, M

Kresse, G

Nabatame, T

Toriumi, A

机构：

[1] Associat Super Adv Elect Technol, MIRAI, Tsukuba, Ibaraki 3058569, Japan

[2] Univ Vienna, Inst Mat Phys, A-1090 Vienna, Austria

[3] Natl Inst Adv Ind Sci & Technol, ASRC, MIRAI, Tsukuba, Ibaraki 3058569, Japan

[4] Univ Tokyo, Sch Engn, Dept Mat Sci, Bunkyo Ku, Tokyo, Japan

来源：

MATERIALS SCIENCE-POLAND | 2005年 / 23卷 / 02期

关键词：

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

D O I：

暂无

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

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.

引用

页码：401 / 406

页数：6

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