atk:dft-1:2和dft-pps密度泛函方法计算电子态
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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 21:20] – [手动设置 DFT-PPS 参数] xie.congwei | atk:dft-1:2和dft-pps密度泛函方法计算电子态 [2020/06/01 21:23] – [参数] xie.congwei | ||
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| - | ===== 参数 ===== | + | ===== 参考 ===== |
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| + | * 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: | ||
atk/dft-1/2和dft-pps密度泛函方法计算电子态.txt · 最后更改: 2021/12/06 15:57 由 fermi