Ab initio study of the surface properties and nanoscale effects of LiMnPO4
Ab initio study of the surface properties and nanoscale effects of LiMnPO4
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DOI：
10.1149/1.2901974
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发表时间：
2008-01-01
影响因子：
--
通讯作者：
Ceder, G.
中科院分区：
文献类型：
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作者：
Wang, L.;Zhou, F.;Ceder, G.
利用第一性原理计算，我们研究了橄榄石结构中 LiMnPO4 的表面能、平衡形态和表面氧化还原电位。低能表面存在于斜方结构的[100]、[010]、[011]、[101]、[201]和[301]方向。根据计算出的表面能，我们通过 Wulff 结构提供了 LiMnPO4 晶体的热力学平衡形状。武尔夫形状的主表面是 (010)、(011) 和 (201)。除（100）和（011）表面外，Wulff 形状的大多数表面的锂提取电势均低于本体。
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.