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atk:dft-1:2和dft-pps密度泛函方法计算电子态 [2020/06/01 21:18] – [Si、SiGe、Ge 的带隙和晶格常数] xie.congwei | atk:dft-1:2和dft-pps密度泛函方法计算电子态 [2021/12/06 15:57] (当前版本) – [DFT-12 和 DFT-PPS 密度泛函方法计算电子态] fermi | ||
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- | ====== DFT-12 和 DFT-PPS 密度泛函方法计算电子态 ====== | + | ====== DFT-1/2 和 DFT-PPS 密度泛函方法计算电子态 ====== |
**版本:**2017.0 | **版本:**2017.0 | ||
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==== 手动设置 DFT-PPS 参数 ==== | ==== 手动设置 DFT-PPS 参数 ==== | ||
+ | |||
+ | 当然,也可以手动设置 DFT-PPS 投影偏移参数,而不使用默认值。对于没有默认 DFT-PPS 参数(仅 Si 和 Ge 当前具有默认值)的元素,这将在 DFT-PPS 计算中特别有用。 | ||
+ | |||
+ | '' | ||
+ | |||
+ | <code python> | ||
+ | # | ||
+ | # Basis Set | ||
+ | # | ||
+ | # Basis set for Silicon | ||
+ | SiliconBasis_projector_shift = PseudoPotentialProjectorShift( | ||
+ | s_orbital_shift=21.33*eV, | ||
+ | p_orbital_shift=-1.43*eV, | ||
+ | d_orbital_shift=0.0*eV, | ||
+ | f_orbital_shift=0.0*eV, | ||
+ | g_orbital_shift=0.0*eV | ||
+ | ) | ||
+ | SiliconBasis = BasisGGASG15.Silicon_Medium(projector_shift=SiliconBasis_projector_shift) | ||
+ | |||
+ | # Basis set for Germanium | ||
+ | GermaniumBasis_projector_shift = PseudoPotentialProjectorShift( | ||
+ | s_orbital_shift=13.79*eV, | ||
+ | p_orbital_shift=0.22*eV, | ||
+ | d_orbital_shift=-2.03*eV, | ||
+ | f_orbital_shift=0.0*eV, | ||
+ | g_orbital_shift=0.0*eV | ||
+ | ) | ||
+ | GermaniumBasis = BasisGGASG15.Germanium_High(projector_shift=GermaniumBasis_projector_shift) | ||
+ | |||
+ | # Total basis set | ||
+ | basis_set = [ | ||
+ | SiliconBasis, | ||
+ | GermaniumBasis, | ||
+ | ] | ||
+ | </ | ||
+ | |||
+ | |||
+ | <WRAP center alert 100%> | ||
+ | === 警告 === | ||
+ | 选择适当的 DFT-PPS 参数可能是一件非常微妙的事情,并且通常需要数值优化程序。[[https:// | ||
+ | |||
+ | QuantumWise 不支持优化 DFT-PPS 参数。如果有默认参数的,我们通常建议用户使用默认值。 | ||
+ | </ | ||
+ | |||
+ | |||
+ | |||
+ | |||
+ | |||
+ | |||
+ | |||
- | ===== 参数 ===== | ||
+ | ===== 参考 ===== | ||
+ | * 英文原文:https:// | ||
+ | * [FMT08] Luiz G. Ferreira, Marcelo Marques, and Lara K. Teles. Approximation to density functional theory for the calculation of band gaps of semiconductors. //Phys. Rev. B//, 78:125116, Sep 2008. [[http:// | ||
+ | * [FMT11] (1, 2) Luiz G. Ferreira, Marcelo Marques, and Lara K. Teles. Slater half-occupation technique revisited: the LDA-1/2 and GGA-1/2 approaches for atomic ionization energies and band gaps in semiconductors. //AIP Adv//., 1(3): | ||
+ | * [LRS96] (1, 2, 3) M. Levinshtein, | ||
+ | * [WZ95] L.-W. Wang and A. Zunger. Local-density-derived semiempirical pseudopotentials. //Phys. Rev. B//, 51: |