Stable positions and probable migration paths of a proton in Y-doped SrCeO3:: an ab initio molecular-dynamics simulation

被引：25

作者：

Shimojo, F ^{[1
]}

Hoshino, K

Okazaki, H

机构：

[1] Hiroshima Univ, Fac Integrated Arts & Sci, Higashihiroshima 7398521, Japan

[2] Niigata Univ, Fac Sci, Dept Phys, Niigata 9502181, Japan

来源：

JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN | 1998年 / 67卷 / 06期

关键词：

protonic conductor; ferroelectric materials; pseudopotential; ab initio calculation; molecular-dynamics simulation; density functional theory;

D O I：

10.1143/JPSJ.67.2008

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

The proton diffusion in protonic conductor Y-doped SrCeO3 is studied by an ab initio molecular-dynamics simulation. The probable migration paths of a proton and its dynamic process are investigated in detail. The microscopic mechanism of the proton diffusion is discussed in comparison with that in Sc-doped SrTiO3.

引用

页码：2008 / 2011

页数：4

共 20 条

[1] ABINITIO MOLECULAR-DYNAMICS TECHNIQUES EXTENDED TO LARGE-LENGTH-SCALE SYSTEMS [J].

ARIAS, TA ;

PAYNE, MC ;

JOANNOPOULOS, JD .

PHYSICAL REVIEW B, 1992, 45 (04) :1538-1549

[2] COMPUTATIONAL STUDIES OF PROTON MIGRATION IN PEROVSKITE OXIDES [J].

CHERRY, M ;

ISLAM, MS ;

GALE, JD ;

CATLOW, CRA .

SOLID STATE IONICS, 1995, 77 :207-209

[3] Proton diffusion in proton conducting oxides [J].

Hempelmann, R ;

Karmonik, C .

PHASE TRANSITIONS, 1996, 58 (1-3) :175-184

[4] CANONICAL DYNAMICS - EQUILIBRIUM PHASE-SPACE DISTRIBUTIONS [J].

HOOVER, WG .

PHYSICAL REVIEW A, 1985, 31 (03) :1695-1697

[5]

Iwahara H, 1992, PROTON CONDUCTORS, P122

[6] THE CRYSTAL-STRUCTURES OF SOME DOPED AND UNDOPED ALKALINE-EARTH CERATE PEROVSKITES [J].

KNIGHT, KS ;

BONANOS, N .

MATERIALS RESEARCH BULLETIN, 1995, 30 (03) :347-356

[7] AB-INITIO MOLECULAR-DYNAMICS SIMULATION OF THE LIQUID-METAL AMORPHOUS-SEMICONDUCTOR TRANSITION IN GERMANIUM [J].

KRESSE, G ;

HAFNER, J .

PHYSICAL REVIEW B, 1994, 49 (20) :14251-14269

[8] A quantum molecular dynamics study of proton conduction phenomena in BaCeO3 [J].

Munch, W ;

Seifert, G ;

Kreuer, KD ;

Maier, J .

SOLID STATE IONICS, 1996, 86-8 :647-652

[9] A MOLECULAR-DYNAMICS METHOD FOR SIMULATIONS IN THE CANONICAL ENSEMBLE [J].

NOSE, S .

MOLECULAR PHYSICS, 1984, 52 (02) :255-268

[10] Site identification of protons in SrTiO3: Mechanism for large protonic conduction [J].

Sata, N ;

Hiramoto, K ;

Ishigame, M ;

Hosoya, S ;

Niimura, N ;

Shin, S .

PHYSICAL REVIEW B, 1996, 54 (22) :15795-15799

← 1 2 →