Theoretical analysis of oxygen vacancies in layered sodium cobaltate, NaxCoO2-δ

被引：18

作者：

Casolo, Simone ^{[1
]}

Lovvik, Ole Martin ^{[2
,3
]}

Fjeld, Harald ^{[4
]}

Norby, Truls ^{[4
]}

机构：

[1] Univ Milan, Dipartimento Chim, I-20133 Milan, Italy

[2] Univ Oslo, Dept Phys, NO-0316 Oslo, Norway

[3] SINTEF, Mat & Chem, NO-0314 Oslo, Norway

[4] Univ Oslo, Dept Chem, Ctr Mat Sci & Nanotechnol, FERMiO, NO-0349 Oslo, Norway

来源：

JOURNAL OF PHYSICS-CONDENSED MATTER | 2012年 / 24卷 / 47期

关键词：

STATES;

D O I：

10.1088/0953-8984/24/47/475505

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

Sodium cobaltate with high Na content is a promising thermoelectric material. It has recently been reported that oxygen vacancies can alter the material properties, reducing its figure of merit. However, experimental data concerning the oxygen stoichiometry are contradictory. We therefore studied the formation of oxygen vacancies in NaxCoO2 with first principles calculations, focusing on x = 0.75. We show that a very low oxygen vacancy concentration is expected at the temperatures and partial pressures relevant for applications.

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页数：6

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