二硫化钼和三氧化钼中范德华相互作用的第一性原理研究。
First-principles study of van der Waals interactions in MoS2 and MoO3.
作者信息
Peelaers H, Van de Walle C G
机构信息
Materials Department, University of California, Santa Barbara, California 93106-5050, USA.
出版信息
J Phys Condens Matter. 2014 Jul 30;26(30):305502. doi: 10.1088/0953-8984/26/30/305502. Epub 2014 Jul 10.
Van der Waals interactions play an important role in layered materials such as MoS2 and MoO3. Within density functional theory, several methods have been developed to explicitly include van der Waals interactions. We compare the performance of several of these functionals in describing the structural and electronic properties of MoS2 and MoO3. We include functionals based on the local density or generalized gradient approximations, but also based on hybrid functionals. The coupling of the semiempirical Grimme D2 method with the hybrid functional HSE06 is shown to lead to a very good description of both structural and electronic properties.
范德华相互作用在诸如二硫化钼（MoS2）和三氧化钼（MoO3）等层状材料中起着重要作用。在密度泛函理论范围内，已经开发了几种方法来明确纳入范德华相互作用。我们比较了其中几种泛函在描述MoS2和MoO3的结构和电子性质方面的性能。我们纳入了基于局域密度或广义梯度近似的泛函，也包括基于杂化泛函的泛函。结果表明，半经验的格里姆（Grimme）D2方法与杂化泛函HSE06的耦合能够很好地描述结构和电子性质。
Zotero 插件