Comparison of proton conduction in KTaO3 and SrZrO3

被引：25

作者：

Gomez, Maria A. ^{[1
]}

Jindal, Saryu ^{[1
]}

Fletcher, Katharyn M. ^{[1
]}

Foster, Leigh S. ^{[1
]}

Addo, Nanna Dufie A. ^{[1
]}

Valentin, Debbie ^{[1
]}

Ghenoiu, Cristina ^{[1
]}

Hamilton, Abigail ^{[1
]}

机构：

[1] Mt Holyoke Coll, Dept Chem, S Hadley, MA 01705 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 2007年 / 126卷 / 19期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1063/1.2735592

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

In the present paper, the authors focus on proton conduction pathways in a cubic perovskite KTaO3 and an orthorhombic perovskite SrZrO3. Density functional theory with a generalized gradient approximation is used to find proton binding sites. The nudged elastic band method is used to find transition states between minima. With this potential energy map of binding and transition states, adjacency matrices and their analogs identify four types of conduction paths in KTaO3. Distortions from these paths are seen in SrZrO3. In both cases, the lowest energy path has an intraoctahedral transfer rate-limiting barrier. A Fourier analysis of the OH stretch in ab initio molecular dynamics simulations revealed a strongly redshifted OH stretch in SrZrO3 relative to KTaO3. Hence, an orthorhombic system with a lowest energy conduction path limited by an intraoctahedral barrier can exhibit a redshifted OH stretch. (C) 2007 American Institute of Physics.

引用

页数：6

共 30 条

[11] The structural phase transitions in strontium zirconate revisited
Howard, CJ
Knight, KS
Kennedy, BJ
Kisi, EH
[J]. JOURNAL OF PHYSICS-CONDENSED MATTER, 2000, 12 (45) : L677 - L683
[12] Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
Kresse, G
Furthmuller, J
[J]. PHYSICAL REVIEW B, 1996, 54 (16): : 11169 - 11186
[13] ABINITIO MOLECULAR-DYNAMICS FOR LIQUID-METALS
KRESSE, G
HAFNER, J
[J]. PHYSICAL REVIEW B, 1993, 47 (01): : 558 - 561
[14] From ultrasoft pseudopotentials to the projector augmented-wave method
Kresse, G
Joubert, D
[J]. PHYSICAL REVIEW B, 1999, 59 (03): : 1758 - 1775
[15] Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
Kresse, G
Furthmuller, J
[J]. COMPUTATIONAL MATERIALS SCIENCE, 1996, 6 (01) : 15 - 50
[16] Proton-conducting oxides
Kreuer, KD
[J]. ANNUAL REVIEW OF MATERIALS RESEARCH, 2003, 33 : 333 - 359
[17] On the complexity of proton conduction phenomena
Kreuer, KD
[J]. SOLID STATE IONICS, 2000, 136 : 149 - 160
[18] On the development of proton conducting materials for technological applications
Kreuer, KD
[J]. SOLID STATE IONICS, 1997, 97 (1-4) : 1 - 15
[19] Water solubility, proton and oxygen diffusion in acceptor doped BaCeO3: A single crystal analysis
Kreuer, KD
Dippel, T
Baikov, YM
Maier, J
[J]. SOLID STATE IONICS, 1996, 86-8 : 613 - 620
[20] PROTONIC CONDUCTION IN ACCEPTOR-DOPED KTAO3 CRYSTALS
LEE, WK
NOWICK, AS
BOATNER, LA
[J]. SOLID STATE IONICS, 1986, 18-9 : 989 - 993

← 1 2 3 →