论文标题
三角结构作为访问Wurtzite晶体自发极化的参考
The trigonal structure as a reference to access the spontaneous polarization of wurtzite crystals
论文作者
论文摘要
Wurtzite III-V硝酸盐Xn(X = Al,Ga,in)和II-VI氧化物YO(Y = BE,Zn)的自发极化通过第一原理计算方法研究了。现代处理将该数量定义为研究系统和适当的参考状态之间的极化差异。我们证明,三角结构可用作确定Wurtzite材料的自发极化的参考。我们将目前的值与文献中报告的广泛锌蓝的结果进行比较,并找到一个很好的一致性。结果表明,极化的电子贡献大于离子化的贡献。此外,我们在先前的研究中重现了Wurtzite GAN自发极化的实验值。为此,我们使用周期性超级电池和浆果相法计算每种堆叠断层的自发极化。这种理论分析导致的值几乎与实验测量相同。
The spontaneous polarization of wurtzite III-V nitrides XN (X=Al, Ga, In) and II-VI oxides YO (Y=Be, Zn) is investigated via first-principles computational methods. The modern treatment defines this quantity as the polarization difference between the investigated system and an appropriate reference state. We demonstrate that the trigonal structure can be used as a reference to determine the spontaneous polarization of wurtzite materials. We compare the current values with the widely-known zincblende results reported in the literature and find a very good agreement. It is shown that the electronic contribution of polarization is greater than the ionic one. Furthermore, we reproduce the experimental value of the spontaneous polarization of wurtzite GaN reported in a previous study. In order to do so, we calculate the spontaneous polarization for each type of stacking faults using periodic supercells and the Berry-phase method. This theoretical analysis leads to a value nearly identical to the experimental measurement.