Theoretical study of lithium ionic conductors by electronic stress tensor density and electronic kinetic energy density
Theoretical study of lithium ionic conductors by electronic stress tensor density and electronic kinetic energy density
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DOI：
10.1002/jcc.24409
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发表时间：
2016-07
影响因子：
3
通讯作者：
H. Nozaki;Yosuke Fujii;K. Ichikawa;Taku Watanabe;Y. Aihara;A. Tachibana
中科院分区：
文献类型：
--
作者：
H. Nozaki;Yosuke Fujii;K. Ichikawa;Taku Watanabe;Y. Aihara;A. Tachibana
我们使用电子应力张量密度和动能密度分析锂离子导体 Li3PO4 和 Li3PS4 的电子结构，特别关注它们之间的离子键。我们发现，只要我们检查电子应力张量密度特征值的模式，我们就无法区分离子键和准金属原子之间的键。然后我们表明，可以通过观察电子界面的形态（电子动能密度为零的表面）来区分它们。 © 2016 Wiley 期刊公司。
We analyze the electronic structure of lithium ionic conductors, Li3PO4 and Li3PS4 , using the electronic stress tensor density and kinetic energy density with special focus on the ionic bonds among them. We find that, as long as we examine the pattern of the eigenvalues of the electronic stress tensor density, we cannot distinguish between the ionic bonds and bonds among metalloid atoms. We then show that they can be distinguished by looking at the morphology of the electronic interface, the zero surface of the electronic kinetic energy density. © 2016 Wiley Periodicals, Inc.