First-principles calculations of the epsilon phase of solid oxygen.

ABSTRACT: The crystal, electronic and magnetic structures of solid oxygen in the epsilon phase have been investigated using the strongly constrained appropriately normed (SCAN) + rVV10 method and the generalized gradient approximation (GGA) + vdW-D + U method. The spin-polarized SCAN + rVV10 method with an 8-atom primitive unit cell provides lattice parameters consistent with the experimental results over the entire pressure range, including the epsilon-zeta structural phase transition at high pressure, but does not provide accurate values of the intermolecular distances d₁ and d₂ at low pressure. The agreement between the intermolecular distances and the experimental values is greatly improved when a 16-atom conventional unit cell is used. Therefore, the SCAN + rVV10 method wi

SUBMITTER: Anh LT 

PROVIDER: S-EPMC6584638 | biostudies-literature | 2019 Jun

REPOSITORIES: biostudies-literature