First-principles study on secondary electron emission of MgO surface

We theoretically investigate secondary-electron-emission properties of MgO when noble gases are incident on the surface. We consider both potential and kinetic emission mechanisms. For the potential emission through Auger neutralization, densities of states and vacuum level are obtained from the first-principles calculations. It is found that secondary-emission coefficients decrease in the following sequence of surface directions; (111)-OH>(100)>(110), a tendency that is in agreement with experimental observations. For a surface model including F center, the secondary-emission coefficient substantially increases for Kr and Xe. To investigate the kinetic emission mechanism by an energetic ion impinging on MgO surfaces, first-principles molecular dynamics simulations are performed. Dynamic up-shifts of antibonding states between ions and oxygen atoms are found to lead to the secondary-electron emission at kinetic energies as low as 30 eV. Various collision conditions are compared based on the temporal interval during which excited states stay within the conduction band. (c) 2007 American Institute of Physics.