Materials Science and Engineering, The Pennsylvania State University, University Park, PA 16802, USA.
J Phys Condens Matter. 2010 May 26;22(20):202201. doi: 10.1088/0953-8984/22/20/202201. Epub 2010 Apr 30.
We propose a mixed-space approach using the accurate force constants calculated by the direct approach in real space and the dipole-dipole interactions calculated by linear response theory in reciprocal space, making the accurate prediction of phonon frequencies for polar materials possible using the direct approach as well as linear response theory. As examples, by using the present approach, we predict the first-principles phonon properties of the polar materials α-Al(2)O(3), MgO, c-SiC, and h-BN, which are in excellent agreement with available experimental data.
我们提出了一种混合空间方法，使用直接空间中精确力常数和线性响应理论中倒易空间中的偶极-偶极相互作用，使得使用直接方法和线性响应理论也可以对极性材料的声子频率进行精确预测。作为例子，我们使用这种方法预测了极性材料α-Al(2)O(3)、MgO、c-SiC 和 h-BN 的第一性原理声子性质，与现有的实验数据非常吻合。
