First-principles study of dielectric properties of bulk NaCl and ultrathin NaCl films under a finite external electric field
First-principles study of dielectric properties of bulk NaCl and ultrathin NaCl films under a finite external electric field
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DOI：
10.1103/physrevb.72.085105
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发表时间：
2004-10
影响因子：
3.7
通讯作者：
T. Ono;K. Hirose
中科院分区：
文献类型：
--
作者：
T. Ono;K. Hirose
本文利用第一性原理研究了NaCl晶体和NaCl薄膜在有限外电场作用下的介电性质。我们的研究结果表明，薄膜的高频介电常数是受晶体表面的有限尺寸效应的影响较小，是接近的晶体，而静态的是敏感的膜的厚度，因为厚的缓冲区，由于电场的离子位移不均匀的散装。
We present a first-principles study of the dielectric properties of a NaCl crystal and ultrathin NaCl films under a finite external electric field. Our results show that the high-frequency dielectric constant of the films is less affected by the finite-size effect from crystal surfaces and is close to that of the crystal, whereas the static one is sensitive to the thickness of the film because of the thick buffer region where ionic displacements due to the electric field are not as homogeneous as those in the bulk.