Published January 11, 2023 | Version v1
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Two-component density functional theory study of quantized muons in solids

  • 1. State Key Laboratory of Particle Detection and Electronics, University of Science and Technology of China, Hefei 230026, China
  • 2. ISIS Facility, STFC Rutherford Appleton Laboratory, Chilton, Oxfordshire OX11 0QX, UK
  • 3. Supercomputing Center, Network Information Center, University of Science and Technology of China, Hefei 230026, China

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Description

The quantum effect of light nuclei in materials is usually considered as lattice vibration and zero-point motion (ZPM) from an ab initio perspective. Here we start from full-quantized particles and take the muon as an example, considering the two-body quantized system of the muon and the electrons within Two-Component Density Functional Theory, which can calculate the related two-body wave functions directly and automatically taking into account the quantum effect of the muon. This is an attempt to reveal the quantum effect of light nuclei in materials from a different respect. It is tested in some metallic systems (Fe-bcc, Co-fcc, Co-hcp) and some non-metallic systems (NaF, CaF₂, diamond), we finally find this fundamental method agrees better with experiments and shows good potential for further such study.

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References

Preprint (Submitted to npj computational materials on 10th, Jan. 2023. Preprint where the data is discussed.)
Deng Li, Bangjiao Ye, Ziwen Pan, Yue Yuan, Wenshuai Zhang, Francis Pratt, preprint, doi: 10.21203/rs.3.rs-2451360/v1