Appropriate consideration of the electron correlation is essential to reproduce the intriguing metal-insulator transition accompanying the Peierls-type structural transition in VO\(_2\). In the density functional theory-based approach, this depends on the choice of the exchange-correlation functional. Here, using a newly developed strongly constrained and appropriately norm (SCAN) functional, we investigate the lattice and electronic properties of the metallic rutile phase of VO\(_2\) (R-VO\(_2\)) from the first-principles calculations. We also explored the role of the Coulomb correlation U. By adding U, we found that the phonon instability properly describes the Peierls-type distortions. The orbital-decomposed density of states presents the orbital selective behavior with the SCAN+U, which is susceptible to the one-dimensional Peierls distortion. Our results suggest that even with the SCAN functional, the explicit inclusion of the Coulomb interaction is necessary to describe the structural transition of VO\(_2\).

适当考虑电子相关性对于重现VO \（_ 2 \）中伴随Peierls型结构转变的有趣金属-绝缘体转变至关重要。在基于密度泛函理论的方法中，这取决于交换相关泛函的选择。在这里，使用新开发的强约束和适当范数（SCAN）函数，我们从第一原理研究VO \（_ 2 \）（R -VO \（_ 2 \））的金属金红石相的晶格和电子性质计算。我们还探讨了库仑相关性U的作用。通过添加U，我们发现声子不稳定性正确地描述了Peierls型畸变。轨道分解的状态密度呈现出SCAN + U的轨道选择性行为，该行为容易受到一维Peierls畸变的影响。我们的结果表明，即使具有SCAN功能，库仑相互作用的显式包含对于描述VO \（_ 2 \）的结构转变也是必要的。