Electronic structures of mixed ionic-electronic conductors SrCoOx

被引：5

作者：

Tapilin, Vladimir M. ^{[1
]}

Cholach, Alexander R. ^{[1
]}

Bulgakov, Nikolai N. ^{[1
]}

机构：

[1] Russian Acad Sci, Boreskov Inst Catalysis, Siberian Branch, Novosibirsk 630090, Russia

来源：

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS | 2010年 / 71卷 / 11期

关键词：

Oxides; Electronic structure; Defects; PEROVSKITE-TYPE OXIDES; MAGNETIC-PROPERTIES; OXYGEN INTERCALATION; NEUTRON-DIFFRACTION; DEFECTS; PERMEATION; SEPARATION; MIGRATION; MEMBRANES;

D O I：

10.1016/j.jpcs.2010.08.008

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Electronic structures of SrCoOx with x=3, 2.875 and 2.75 were calculated by DFT technique in SLDA approximation. Two kinds of oxygen vacancy ordering with energies of 0.22 and 0.01 eV lower in comparison with random vacancy distribution were revealed. The transition between these ordered vacancy systems with the activation energy 0.34 eV can be a step in the ionic conductivity mechanism. The calculated ion charges, magnetic moments and electron density of states were used to analyze chemical bonding in the crystals. All calculated compounds have metal electronic conductivity. (C) 2010 Elsevier Ltd. All rights reserved.

引用

页码：1581 / 1586

页数：6

共 50 条

[1] Organic mixed ionic-electronic conductors
Paulsen, Bryan D.
Tybrandt, Klas
Stavrinidou, Eleni
Rivnay, Jonathan
NATURE MATERIALS, 2020, 19 (01) : 13 - 26
[2] Cross conductivity in ionic-electronic mixed conductors
Ogawa, H
Kobayashi, M
SOLID STATE IONICS, 1998, 111 (1-2) : 53 - 58
[3] Distributions of charged defects in mixed ionic-electronic conductors .1. General equations for homogeneous mixed ionic-electronic conductors
Liu, ML
JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 1997, 144 (05) : 1813 - 1834
[4] Crystal chemistry and properties of mixed ionic-electronic conductors
Manthiram, Arumugam
Kim, Jung-Hyun
Kim, Young Nam
Lee, Ki-Tae
JOURNAL OF ELECTROCERAMICS, 2011, 27 (02) : 93 - 107
[5] SOME ELECTROCHEMICAL PHENOMENA IN MIXED IONIC-ELECTRONIC CONDUCTORS
YUSHINA, LD
TARASOV, AY
KARPACHEV, SV
ELECTROCHIMICA ACTA, 1977, 22 (07) : 797 - 800
[6] Mixed ionic-electronic conductors - material properties and applications
Riess, I
SOLID STATE IONICS, 2003, 157 (1-4) : 1 - 17
[7] Organic mixed ionic-electronic conductors progress at pace
不详
NATURE MATERIALS, 2024, 23 (05) : 577 - 577
[8] Crystal chemistry and properties of mixed ionic-electronic conductors
Arumugam Manthiram
Jung-Hyun Kim
Young Nam Kim
Ki-Tae Lee
Journal of Electroceramics, 2011, 27 : 93 - 107
[9] Enhancing grain boundary ionic conductivity in mixed ionic-electronic conductors
Lin, Ye
Fang, Shumin
Su, Dong
Brinkman, Kyle S.
Chen, Fanglin
NATURE COMMUNICATIONS, 2015, 6
[10] SOLID ELECTROLYTES AND MIXED IONIC-ELECTRONIC CONDUCTORS - AN APPLICATIONS OVERVIEW
WEST, AR
JOURNAL OF MATERIALS CHEMISTRY, 1991, 1 (02) : 157 - 162

← 1 2 3 4 5 →