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
收藏
页码:401 / 406
页数:6
相关论文
共 11 条
[1]   PROJECTOR AUGMENTED-WAVE METHOD [J].
BLOCHL, PE .
PHYSICAL REVIEW B, 1994, 50 (24) :17953-17979
[2]   Vacancy and interstitial defects in hafnia [J].
Foster, AS ;
Gejo, FL ;
Shluger, AL ;
Nieminen, RM .
PHYSICAL REVIEW B, 2002, 65 (17) :1741171-17411713
[3]   Mechanism of interstitial oxygen diffusion in hafnia [J].
Foster, AS ;
Shluger, AL ;
Nieminen, RM .
PHYSICAL REVIEW LETTERS, 2002, 89 (22) :225901-225901
[4]  
IKEDA M, 2003, SOL STAT DEV MAT SSD, P824
[5]  
IKEDA M, 2004, SSDM 2004, P798
[6]  
IKEDA M, 2003, MRS 2003 FALL M, V786, P17
[7]   ABINITIO MOLECULAR-DYNAMICS FOR LIQUID-METALS [J].
KRESSE, G ;
HAFNER, J .
PHYSICAL REVIEW B, 1993, 47 (01) :558-561
[8]   From ultrasoft pseudopotentials to the projector augmented-wave method [J].
Kresse, G ;
Joubert, D .
PHYSICAL REVIEW B, 1999, 59 (03) :1758-1775
[9]  
VANDERBILT D, MRS 2003 FALL M BOST
[10]   High-κ gate dielectrics:: Current status and materials properties considerations [J].
Wilk, GD ;
Wallace, RM ;
Anthony, JM .
JOURNAL OF APPLIED PHYSICS, 2001, 89 (10) :5243-5275