Dynamical matrices, born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theory
Dynamical matrices, born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theory
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DOI：
10.1103/physrevb.55.10355
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发表时间：
1997-04-15
影响因子：
3.7
通讯作者：
Lee, C
中科院分区：
文献类型：
--
作者：
Gonze, X;Lee, C
从密度泛函理论中关于小原子位移或无穷小均匀电场的波函数和密度的一阶变化的知识出发，我们写出了关于这些微扰的总能量的对角或混合二阶导数的表达式：不同波矢量的动力学矩阵，玻恩有效电荷张量和电子介电常数张量。原子间的力常数和声子带结构，然后通过计算波矢量的规则网格上的动力学矩阵的傅立叶变换，最终，单独治疗的长程偶极-偶极相互作用。同样的成分也允许计算晶体对均匀电场的低频响应。
Starting from the knowledge of first-order changes of wave functions and density with respect to small atomic displacements or infinitesimal homogeneous electric fields within the density-functional theory, we write the expressions for the diagonal or mixed second-order derivatives of the total energy with respect to these perturbations: dynamical matrices for different wave vectors, Born effective-charge tensors and electronic dielectric permittivity tensors. Interatomic force constants and the phonon-band structure are then obtained by computing the Fourier transform of dynamical matrices on a regular mesh of wave vectors, with an eventual, separate treatment of the long-range dipole-dipole interaction. The same ingredients also allow one to compute the low-frequency response of the crystal to homogeneous electric fields.