论文标题
可混杂的mgo-zno三元合金的电子和振动光谱
Electronic and vibrational spectroscopy of miscible MgO-ZnO ternary alloys
论文作者
论文摘要
MGO-ZNO合金系统的有序结构是一种多功能可调的光学材料，可用于多种光电应用。但是，在环境条件下，MGO-ZNO的等值和同源合金组成通常不稳定。使用最新的\ textit {ab intibion}进化模拟，我们预测和研究Mgo-Zno稳定阶段的性质。我们通过声子和拉曼光谱法建立了预测的晶体结构的动力稳定性。对两个最稳定的结构的详细分析揭示了可以为光子和光学应用探索的高度可调性能。
The ordered structure of MgO-ZnO alloy system is a versatile tunable optical material promising for diverse optoelectronic applications. However, isovalent and isostructural alloy compositions of MgO-ZnO are generally unstable at ambient conditions. Using state-of-the-art \textit{ab initio} evolutionary simulations, we predict and study the properties of stable phases of MgO-ZnO. We establish the dynamical stability of the predicted crystal structures through the phonon and Raman spectroscopy. Detailed analyses of two of the most stable structures reveal highly tunable properties that could be explored for photonic and optical applications.
