Ab initio study of sodium ordering in Na0.75CoO2 and its relation to Co3+/Co4+ charge ordering -: art. no. 172103

被引：43

作者：

Meng, YS

Van der Ven, A

Chan, MKY

Ceder, G

机构：

[1] MIT, Dept Mat Sci & Engn, Cambridge, MA 02139 USA

[2] Univ Michigan, Dept Mat Sci & Engn, Ann Arbor, MI 48109 USA

来源：

PHYSICAL REVIEW B | 2005年 / 72卷 / 17期

关键词：

D O I：

10.1103/PhysRevB.72.172103

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Charge ordering and Na-vacancy ordering in Na0.75CoO2 are investigated using first-principles electronic structure methods within the generalized gradient approximation (GGA) and GGA+U approximations. We find that Na ordering is determined not only by a competition between different Na site energies and Na+-Na+ repulsion, but also by the Co4+-Na+ repulsion when charge localization occurs. We predict a ground-state structure for Na0.75CoO2 in good agreement with experimental transmission electron microscopy and neutron-diffraction data and find that Co3+/Co4+ charge ordering is strongly coupled to the Na-vacancy ordering.

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