Muon sites in Ce(Ru,Rh)2Al10 investigated by using Density Functional Theory from the view point of electronic potential

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

Adam, N.^1,2 ; Suprayoga, E.^1,3 ; Adiperdana, B.^1,4 ; Guo, H.^1,5 ; Tanida, H.^6 ; Mohd-Tajudin, S.S.^2 ; Kobayashi, R.^7,8 ; Sera, M.^6 ; Nishioka, T.^9 ; Matsumura, M.^9 ; Sulaiman, S.^2 ; Mohamed-Ibrahim, M.I.^2 ; Watanabe, I.^1,2,3,4,5

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

351-0198, Japan^1

Computational Chemistry and Physics Laboratory, School of Distance Education, Universiti Sains Malaysia, Penang, Malaysia^2

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

40132, Indonesia^3

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

45363, Indonesia^4

Department of Physics, State Key Laboratory of Silicon Materials, Zhejiang University, Hangzhou

310027, China^5

Department of Quantum Matter, ADSM, Hiroshima University, Higashi-Hiroshima, Hiroshima

739-8530, Japan^6

Quantum Condensed Matter Division, Oak Ridge National Laboratory, Oak Ridge

TN

37831, United States^7

Neutron Science Laboratory, Institute for Solid State Physics, University of Tokyo, Tokai

319-1106, Japan^8

Graduate School of Integrated Arts and Science, Kochi University, Kochi

780-8520, Japan^9

关键词: Big changes;    Electronic potentials;    Electrostatic potential calculation;    Hyperfine field;    Kondo semiconductors;    Muon site;    Numerical investigations;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/551/1/012053/pdf
DOI  :  10.1088/1742-6596/551/1/012053

来源: IOP

【 摘 要 】

Numerical investigations on muon sites in Ce-based Kondo semiconductors, Ce(Ru,Rh)2Al10 were carried out by using the Density Functional Theory. From the view point of simple electrostatic potential calculations, we found all the previously reported muon sites, suggested by different groups (Kambe S et al. 2010 J. Phys. Soc. Jpn. 79 053708 and Khalyavin D D et al., 2010 Phys. Rev. B 82 100405(R)), can be possibly chosen as muon stopping sites. We also investigated the changes in the potential of the Rh-doped case. We discovered that the electronic potential around the nearest Ru atom to the substituted Rh atom is affected and the potential becomes asymmetric around the nearest Ru ion. Although big changes in hyperfine fields at muon sites have been reported (Guo H et al. 2013 Phys. Rev. B 88 115206), the muon positions estimated from the potential calculations do not change much.