2024-05-08 20:19:56 +08:00
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# Springer Handbook of Surface Science
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## 5. Ab Initio Simulations of Semiconductor and Interfaces
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### Abstract
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本文不会介绍很多的方法,而会通篇只介绍一种方法,会使用这一种方法来计算各种与表面和界面有关的实际问题。
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### 5.1 Overview
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Furthermore, implementations of hybrid functionals or Hubbard corrections
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allow us to study the effects of a strongly correlated electron gas,
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which are difficult to describe in the pure, in principle exact, DFT formulation,
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based on a nearly homogeneous electron-gas treatment of the electron density,
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without severe trade-offs in computational cost.
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### 5.2 Theoretical Framework
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2024-05-09 20:18:50 +08:00
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主要还用的 PBE 的方法,算能带的时候会 +U。
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使用 QE。
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#### 5.2.1 Surface Relaxation and Reconstruction
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金属和非极性表面的表面重构通常不太剧烈。
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对于 SiC 来说,它的一部分表面属于这种情况,但另一部分表面的重构会比较严重(通常使用的 0001 面是这种情况)。
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##### SiC Growth
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他们认为,Si 面上 SiC 生长时,会先在正确的位置上吸附一个 Si,然后再在 Si-Si 之间插入 C。
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##### Hydrogen at SiC
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这里讨论了 3C-SiC 100 面上的 H 的情况。
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### 5.3 Surface/Molecule Interaction
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