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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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