First-Principles Calculation of the Rich Basic Properties of Germanene for Adsorbing Iron Cobalt and Nickel

Abstract

We mainly study the geometric structure band structure charge density charge density difference spin distribution and density of states after the adsorption of iron cobalt and nickel germanene and define chemical images from various physical quantities from germanene and adsorption The bonding of atoms determines or judges how the chemical orbital mix determines the geometric structure We use the Vienna Ab-initio Simulation Package (VASP) as our first-principles calculation tool consider the spin-orbit interaction during our calculations and precalculate the magnetic properties in our system After our calculations we found that there is a limit to the highest concentration of germanene adsorbing iron cobalt and nickel After calculating at different positions we found that placing adsorbed atoms in adjacent adsorption positions would destroy the structure of germanene It can be seen from the spin distribution magnetic moment and energy band that the system is found to be ferromagnetic after iron and cobalt are adsorbed but there is no magnetism in the nickel system We found that there is the highest concentration after the adsorption of Fe Co and Ni We have never found anyone mentioning this when reviewing the article on the same system The adsorption of iron and cobalt at different concentrations shows multiple energy band properties Keywords: solid state physics first principles germanene transition metal iron、cobalt 、nickel adsorption magnetism

Date of Award	2020
Original language	English
Supervisor	Min-Fa Lin (Supervisor)