An Effect of the Supercell Calculation on Muon Positions and Local Deformations of Crystal Structure in La2CuO4

13th International Conference on Muon Spin Rotation, Relaxation and Resonance

Adiperdana, B.^1,2 ; Suprayoga, E.^1,3 ; Adam, N.^1,4 ; Mohd-Tajudin, S.S.^4 ; Rozlan, A.F.^4 ; Sulaiman, S.^4 ; Mohamed-Ibrahim, M.I.^4 ; Kawamata, T.^5 ; Adachi, T.^6 ; Dharmawan, I.A.^2 ; Siregar, R.E.^2 ; Koike, Y.^5 ; Watanabe, I.^1,2,3,4

Advanced Meson Science Laboratory, RIKEN Nishina Center, 2-1 Hirosawa, Wako, Saitama

351-0198, Japan^1

Physics Department, Universitas Padjadjaran, Jl. Raya Bandung-Sumedang Km21, Jatinangor, Sumedang

45363, Indonesia^2

Physics Department, Bandung Institut Teknologi, Jl Ganesha 10, Bandung, Jawa Barat

40132, Indonesia^3

Computational Chemistry and Physics Laboratory, School of Distance Education, Universiti Sains Malaysia, Penang

11800, Malaysia^4

Department of Applied Physics, Tohoku University, Sendai

980-8579, Japan^5

Department of Engineering and Applied Sciences, Sophia University, Tokyo

102-8554, Japan^6

关键词: La2CuO4;    Local deformations;    Potential minima;    Super cell;    Supercell calculations;    TO effect;    Total energy;    Unit cells;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/551/1/012051/pdf
DOI  :  10.1088/1742-6596/551/1/012051

来源: IOP

【 摘 要 】

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.