Dynamics of polaron formation in Li2O2 from density functional perturbation theory
Dynamics of polaron formation in Li2O2 from density functional perturbation theory
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DOI：
10.1103/physrevb.88.184302
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发表时间：
2013-11-13
影响因子：
3.7
通讯作者：
Zaghib, Karim
中科院分区：
文献类型：
--
作者：
Feng, Zimin;Timoshevskii, Vladimir;Zaghib, Karim
注入过氧化锂的额外电子变成自陷以形成极化子。虽然这种自陷现象的最后阶段已经被广泛研究，但驱动这一过程的电子-声子相互作用在第一原理文献中仍然没有得到很大程度的解决。为了理解过氧化锂中极化子形成的动力学过程，我们通过第一性原理计算过氧化锂晶格和注入晶体的额外电子之间的电子-声子相互作用来研究这个过程的初始胚胎阶段。它表明，电子-声子相互作用是可感知的强烈与这样的声子，其振动模式直接映射到晶格畸变时发生的极化子实际形成。这些图案表明O-2（2-）离子的键长的伸长和周围Li+离子的收缩。
Additional electrons injected into lithium peroxide become self-trapped to form polarons. While the final stage of this self-trapping phenomenon has been examined extensively, the electron-phonon interactions that drive this process remain largely unaddressed in the first-principles literature. In order to understand the dynamical process of polaron formation in lithium peroxide, we examine the initial embryonic stage of this process through first-principles calculations of the electron-phonon interaction between the lithium peroxide lattice and an extra electron injected into the crystal. It is shown that the electron-phonon interaction is perceivably strong with such phonons whose vibration patterns map directly onto the lattice distortions that occur when a polaron is actually formed. These patterns indicate the elongation of the bond length of the O-2(2-) ions and contraction of the surrounding Li+ ions.