Accuracy of generalized gradient approximation functionals for density-functional perturbation theory calculations
Accuracy of generalized gradient approximation functionals for density-functional perturbation theory calculations
复制标题
密度泛函微扰理论计算的广义梯度近似泛函的准确性
DOI：
10.1103/physrevb.89.064305
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发表时间：
2014-02-21
影响因子：
3.7
通讯作者：
Zhou, Aihui
中科院分区：
文献类型：
--
作者：
He, Lianhua;Liu, Fang;Zhou, Aihui
我们评估的有效性，各种交换相关泛函计算的结构，振动，介电和材料的物理性质的密度泛函微扰理论（DFPT）的框架。我们考虑五个广义梯度近似（GGA）泛函（PBE，PBESol，WC，AM 05和HTBS）以及局域密度近似（LDA）泛函。我们调查了各种各样的材料，包括半导体（硅），金属（铜），和各种绝缘体（SiO2 α-石英和stishovite，ZrSiO 4锆石，MgO方镁石）。对于结构性质，我们发现PBESol和WC最接近实验，AM 05表现仅略差。与HTBS相比，所有三种功能实际上都优于LDA和PBE，HTBS显示出对于α-石英显着失败。对于振动和折射率性质，LDA表现得令人惊讶地非常好。在大多数测试情况下，它的性能明显优于PBE，也优于WC、PBESol和AM 05功能，尽管幅度较小（并且不利于结构参数）。另一方面，HTBS表现也不佳的振动量。对于介电性质，不能提出任何泛函。它们都（i）由于众所周知的带隙问题而无法再现电子介电常数，以及（ii）倾向于高估振荡器强度（因此高估静态介电常数）。
We assess the validity of various exchange-correlation functionals for computing the structural, vibrational, dielectric, and thermodynamical properties of materials in the framework of density-functional perturbation theory (DFPT). We consider five generalized-gradient approximation (GGA) functionals (PBE, PBEsol, WC, AM05, and HTBS) as well as the local density approximation (LDA) functional. We investigate a wide variety of materials including a semiconductor (silicon), a metal (copper), and various insulators (SiO2 alpha-quartz and stishovite, ZrSiO4 zircon, and MgO periclase). For the structural properties, we find that PBEsol and WC are the closest to the experiments and AM05 performs only slightly worse. All three functionals actually improve over LDA and PBE in contrast with HTBS, which is shown to fail dramatically for alpha-quartz. For the vibrational and thermodynamical properties, LDA performs surprisingly very well. In the majority of the test cases, it outperforms PBE significantly and also the WC, PBEsol and AM05 functionals though by a smaller margin (and to the detriment of structural parameters). On the other hand, HTBS performs also poorly for vibrational quantities. For the dielectric properties, none of the functionals can be put forward. They all (i) fail to reproduce the electronic dielectric constant due to the well-known band gap problem and (ii) tend to overestimate the oscillator strengths (and hence the static dielectric constant).