LiNbO3electronic structure: Many-body interactions, spin-orbit coupling, and thermal effects
LiNbO3electronic structure: Many-body interactions, spin-orbit coupling, and thermal effects
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DOI：
10.1103/physrevb.93.075205
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发表时间：
2016-02
影响因子：
3.7
通讯作者：
A. Riefer;M. Friedrich;S. Sanna;U. Gerstmann;A. Schindlmayr;W. Schmidt
中科院分区：
文献类型：
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作者：
A. Riefer;M. Friedrich;S. Sanna;U. Gerstmann;A. Schindlmayr;W. Schmidt
从第一性原理出发，计算了电子多体相互作用、自旋轨道耦合和热晶格振动对锂离子电池电子结构的影响。自能近似计算表明，在绿色函数和屏蔽库仑势中加入自洽项后的带隙比以前的计算结果要大得多，但由于忽略了激子效应而略高估了它的实际值。将杂化密度泛函理论与该方法相结合，得到了一个约为5.9eV的实际冻结晶格带隙.由于电子-声子耦合，在这里使用分子动力学以及密度泛函微扰理论推导出的带隙的重整化，在室温下降低了约0.5 eV的这个值。自旋-轨道耦合并没有明显地改变基本能隙，但在导带中产生了类似Rashba的自旋织构。
The influence of electronic many-body interactions, spin-orbit coupling, and thermal lattice vibrations on the electronic structure of lithium niobate is calculated from first principles. Self-energy calculations in theapproximation show that the inclusion of self-consistency in the Green functionand the screened Coulomb potentialopens the band gap far stronger than found in previouscalculations but slightly overestimates its actual value due to the neglect of excitonic effects in. A realistic frozen-lattice band gap of about 5.9 eV is obtained by combining hybrid density functional theory with thescheme. The renormalization of the band gap due to electron-phonon coupling, derived here using molecular dynamics as well as density functional perturbation theory, reduces this value by about 0.5 eV at room temperature. Spin-orbit coupling does not noticeably modify the fundamental gap but gives rise to a Rashba-like spin texture in the conduction band.