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

B. Adiperdana, E. Suprayoga, N. Adam, S. S. Mohd-Tajudin, A. F. Rozlan, S. Sulaiman, M. I. Mohamed-Ibrahim, T. Kawamata, T. Adachi, I. A. Dharmawan, R. E. Siregar, Y. Koike, I. Watanabe

Research output: Contribution to journalConference articlepeer-review

10 Citations (Scopus)

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.

Original languageEnglish
Article number012051
JournalJournal of Physics: Conference Series
Volume551
Issue number1
DOIs
Publication statusPublished - 2014
Event13th International Conference on Muon Spin Rotation, Relaxation and Resonance, MuSR 2014 - Grindelwald, Switzerland
Duration: 2014 Jun 12014 Jun 6

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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