评估反铁磁过渡金属一氧化物MnO、FeO、CoO和NiO上的模型介电依赖混合泛函
Assessing model-dielectric-dependent hybrid functionals on the antiferromagnetic transition-metal monoxides MnO, FeO, CoO, and NiO
摘要：
最近，两种非经验混合泛函，基于库仑衰减方法的介电依赖范围分离混合泛函（DD-RSH-CAM）和双屏蔽混合泛函（DSH）已经由[Chen等人，Phys. Rev. Mater. 2，073803（2018）]和[Cui等人，J. Phys. Chem. Lett. 9，2338（2018）]。这两种混合泛函都是基于一个共同的模型介电函数的方法，但不同的方式如何非经验获得的范围分离参数。通过保留完整的短程Fock交换和等于介电常数倒数的长程Fock交换的一小部分，DD-RSH-CAM和DSH在预测各种半导体和绝缘体的带隙方面表现得非常好。在这里，我们评估这两个混合泛函如何执行具有挑战性的反铁磁过渡金属一氧化物MnO，FeO，CoO和NiO，通过比较它们与其他传统的混合泛函和$GW$方法。我们发现，单发DD 0-RSH-CAM和DSH 0提高了带隙对实验相比，传统的混合泛函。磁矩略有增加，但预测的介电常数降低。与实验光谱相比，DD 0-RSH-CAM和DSH 0预测的价带态密度（DOS）与HSE 03一样令人满意，然而，与HSE 03相比，导带DOS向更高的能量移动约2 eV。自洽的DD-RSH-CAM和DSH恶化的结果与显着高估的带隙。
英文摘要：
Recently, two nonempirical hybrid functionals, dielectric-dependent range-separated hybrid functional based on the Coulomb-attenuating method (DD-RSH-CAM) and doubly screened hybrid functional (DSH), have been suggested by [Chen et al, Phys. Rev. Mater. 2, 073803 (2018)] and [Cui et al, J. Phys. Chem. Lett. 9, 2338 (2018)], respectively. These two hybrid functionals are both based on a common model dielectric function approach, but differ in the way how to non-empirically obtain the range-separation parameter. By retaining the full short-range Fock exchange and a fraction of the long-range Fock exchange that equals the inverse of the dielectric constant, both DD-RSH-CAM and DSH turn out to perform very well in predicting the band gaps for a large variety of semiconductors and insulators. Here, we assess how these two hybrid functionals perform on challenging antiferromagnetic transition-metal monoxides MnO, FeO, CoO, and NiO by comparing them to other conventional hybrid functionals and the $GW$ method. We find that single-shot DD0-RSH-CAM and DSH0 improve the band gaps towards experiments as compared to conventional hybrid functionals. The magnetic moments are slightly increased, but the predicted dielectric constants are decreased. The valence band density of states (DOS) predicted by DD0-RSH-CAM and DSH0 are as satisfactory as HSE03 in comparison to experimental spectra, however, the conduction band DOS are shifted to higher energies by about 2 eV compared to HSE03. Self-consistent DD-RSH-CAM and DSH deteriorate the results with a significant overestimation of band gaps.
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