An effect of the supercell calculation on muon positions and local deformations of crystal structure in La2CuO4

Abstract

Muon positions in La2CuO4 were examined by using the density functional theory. Potential minimum positions near apical and plane oxygen have been determined as possible initial muon stopping positions. We found that final muon stopping positions were different from those initial positions due to effects of the local deformation of crystal structure which was induced by injected muons. This means that injected muons relax their positions deforming local crystal structures and minimizing the total energy of the system. We also found that the estimation of those final muon positions had to be done in the large scale area as a supercell which contained 27 unit cells in order to achieve realistic situations of the system with the muon as a dilute impurity.