Doping high Tc superconductors with oxygen and metallic atoms: a molecular dynamics study

Using classical molecular dynamics based on Lennard-Jones-like potentials, a mechanically stable YBa2Cu3O7 high Tc superconductor structure is generated. This process is controlled via interactive computer graphics. After doping atoms into or removing atoms from the sample using a recently implemented picking mechanism, the lattice oscillation energy is annihilated with a simulated annealing procedure. The remaining minimum ground state energy allows marking of the preferred doping location. Information on the doping mechanism is important because the magnetic and superconducting properties of these compounds depend very strongly on their oxygen conten