2026-08-05T14:34:02Z https://archive.materialscloud.org/oai2d

oai:materialscloud.org:1607 2023-01-11T14:18:59Z community-mcarchive openaire_data

Deng, Li Deng, Li Yuan, Yue Pratt, Francis Zhang, Wenshuai Pan, Ziwen 2023-01-11 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. application/zip text/markdown https://doi.org/10.24435/materialscloud:r7-pc oai:materialscloud.org:1607 mcid:2023.7 eng Materials Cloud https://doi.org/10.21203/rs.3.rs-2451360/v1 https://archive.materialscloud.org/communities/mcarchive https://doi.org/10.24435/materialscloud:qn-04 info:eu-repo/semantics/openAccess Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode CASINO (Quantum Monte Carlo) Quantum ESPRESSO density-functional theory Two-component density functional theory study of quantized muons in solids info:eu-repo/semantics/other