An investigation of muon sites in YBa2Cu3O6 by using Density Functional Theory

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

Mohd-Tajudin, S.S.^1 ; Ahmad, S.N.A.^1 ; Hasan-Baseri, D.F.^1 ; Suprayoga, E.^2,3 ; Adam, N.^1,2 ; Rozlan, A.F.^1 ; Sulaiman, S.^1 ; Mohamed-Ibrahim, M.I.^1 ; Watanabe, I.^2

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

11800, Malaysia^1

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

351-0198, Japan^2

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

40132, Indonesia^3

关键词: Apical oxygen;    Dipole fields;    Electrostatic potentials;    Muon site;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/551/1/012052/pdf
DOI  :  10.1088/1742-6596/551/1/012052

来源: IOP

【 摘 要 】

The electrostatic potential has been investigated in YBa2Cu3O6 by applying the density functional theory in order to estimate possible muon sites. We found five minimum potential positions around the apical oxygen of the CuO5 polyhedral. In addition to those, we also found another minimum potential position near the yttrium atom which is in between the CuO2 layers. Those estimated positions are different from those suggested from previous μSR studies on the basis of the dipole-field estimation.