Gopal Priya, De Gennaro Riccardo, Gusmao Marta Silva Dos Santos, Al Rahal Al Orabi Rabih, Wang Haihang, Curtarolo Stefano, Fornari Marco, Buongiorno Nardelli Marco
Department of Physics, Central Michigan University, Mt. Pleasant, MI 48859 United States of America.
J Phys Condens Matter. 2017 Nov 8;29(44):444003. doi: 10.1088/1361-648X/aa8643.
We discuss the application of the Agapito Curtarolo and Buongiorno Nardelli (ACBN0) pseudo-hybrid Hubbard density functional to several transition metal oxides. For simple binary metal oxides, ACBN0 is found to be a fast, reasonably accurate and parameter-free alternative to traditional DFT + U and hybrid exact exchange methods. In ACBN0, the Hubbard energy of DFT + U is calculated via the direct evaluation of the local Coulomb and exchange integrals in which the screening of the bare Coulomb potential is accounted for by a renormalization of the density matrix. We demonstrate the success of the ACBN0 approach for the electronic properties of a series technologically relevant mono-oxides (MnO, CoO, NiO, FeO, both at equilibrium and under pressure). We also present results on two mixed valence compounds, CoO and MnO. Our results for these binary oxides and all the materials we have investigated, obtained at the computational cost of a standard LDA/PBE calculation, are in excellent agreement with hybrid functionals, the GW approximation and experimental measurements.
我们讨论了阿加皮托·库尔塔罗洛和布翁焦尔诺·纳尔代利（ACBN0）伪杂化哈伯德密度泛函在几种过渡金属氧化物中的应用。对于简单的二元金属氧化物，发现ACBN0是一种快速、相当准确且无参数的方法，可替代传统的密度泛函理论（DFT）+U和杂化精确交换方法。在ACBN0中，DFT+U的哈伯德能量是通过直接评估局部库仑和交换积分来计算的，其中裸库仑势的屏蔽是通过密度矩阵的重整化来考虑的。我们证明了ACBN0方法在一系列技术相关的单氧化物（MnO、CoO、NiO、FeO，包括平衡态和受压状态）电子性质研究中的成功。我们还给出了两种混合价化合物CoO和MnO的结果。我们对这些二元氧化物以及所有研究材料的结果，是以标准LDA/PBE计算的计算成本获得的，与杂化泛函、GW近似和实验测量结果高度吻合。
