ABINITIO CALCULATION OF THE MACROSCOPIC DIELECTRIC-CONSTANT IN SILICON
ABINITIO CALCULATION OF THE MACROSCOPIC DIELECTRIC-CONSTANT IN SILICON
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DOI：
10.1103/physrevb.33.7017
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发表时间：
1986-05-15
影响因子：
3.7
通讯作者：
RESTA, R
中科院分区：
文献类型：
--
作者：
BARONI, S;RESTA, R
我们在密度泛函理论的框架下进行了硅的静态介电常数的第一性原理计算。在这项工作中使用的唯一基本近似是局部密度近似（LDA）：使用范数守恒的伪势和大平面波基集，数值舍入和收敛误差保持在1%以下。本文的计算首次给出了LDA水平上宏观介电常数的“精确”值。ε∞的理论值比实验值高12%。
We perform a first-principles calculation of the static dielectric constant of Si in the framework of density-functional theory. The only essential approximation used in this work is the local-density approximation (LDA): norm-conserving pseudopotentials and large plane-wave basis sets are used, numerical roundoff and convergence errors are kept below 1%. The present calculation gives for the first time the ‘‘exact’’value of the macroscopic dielectric constant at the LDA level. The theoretical value of ε∞ is 12% higher than experiment.