• 专利标题:   Gd adsorption graphene nanoribbon system with Rashba effect, is designed by constructing self-consistent calculation based on calculated wave function and charge distribution, and performing non-self-consistent energy band calculation.
  • 专利号:   CN111539108-A
  • 发明人:   QIN Z, QIN G, SHAO B, ZUO X
  • 专利权人:   UNIV ZHENGZHOU
  • 国际专利分类:   G06F111/14, G06F030/20
  • 专利详细信息:   CN111539108-A 14 Aug 2020 G06F-030/20 202071 Pages: 14 Chinese
  • 申请详细信息:   CN111539108-A CN10332286 24 Apr 2020
  • 优先权号:   CN10332286

▎ 摘  要

NOVELTY - The system is designed by constructing graphene periodic primitive cell in MaterialsStudio software. The constructed graphene primitive cell contains carbon atoms, and the graphene primitive cell is expanded along x, y and z directions to construct graphene unit cell. The density functional theory that can be realized is calculated by VASP software package. The interaction between electrons and ions is described by the projection plus wave method. The plane wave cutoff energy is set to 450eV. The binding energy formula is used to calculate the binding energy of the above three adsorption positions. The total energy of adsorption on the graphene unit cell is calculated. The self-consistent calculation is performed based on the calculated wave function and charge distribution, and non-self-consistent energy band calculation is performed with spin-orbit coupling. The energy band structure is calculated. USE - Gd adsorption graphene nanoribbon system with Rashba effect. ADVANTAGE - The adsorption of foreign heavy element can spontaneously realize the Rashba effect in the one-dimensional system. DESCRIPTION OF DRAWING(S) - The drawing shows the schematic view of the adsorption positions of Gd atoms on graphene.