Ab initio study of the surface properties and nanoscale effects of LiMnPO4

被引：79

作者：

Wang, L. ^{[1
]}

Zhou, F. ^{[1
]}

Ceder, G. ^{[1
]}

机构：

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

来源：

ELECTROCHEMICAL AND SOLID STATE LETTERS | 2008年 / 11卷 / 06期

关键词：

D O I：

10.1149/1.2901974

中图分类号：

O646 [电化学、电解、磁化学];

学科分类号：

081704 ;

摘要：

Using first-principles calculations, we investigate the surface energies, equilibrium morphology, and surface redox potentials for LiMnPO4 in the olivine structure. Low-energy surfaces are found in the [100], [010], [011], [101], [201], and [301] directions of the orthorhombic structure. With the calculated surface energies, we provide the thermodynamic equilibrium shape for the LiMnPO4 crystal through a Wulff construction. The dominating surfaces in the Wulff shape are (010), (011), and (201). Most of the surfaces in the Wulff shape have lower Li extraction potentials than the bulk, except for the (100) and (011) surfaces.

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页码：A94 / A96

页数：3

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