dc.contributor.author | Bocharov, Dmitry | |
dc.contributor.author | Anspoks, Andris | |
dc.contributor.author | Timoshenko, Janis | |
dc.contributor.author | Kalinko, Aleksandr | |
dc.contributor.author | Krack, Matthias | |
dc.contributor.author | Kuzmin, Alexei | |
dc.date.accessioned | 2020-08-19T17:50:10Z | |
dc.date.available | 2020-08-19T17:50:10Z | |
dc.date.issued | 2020 | |
dc.identifier.issn | 0969-806X | |
dc.identifier.uri | https://dspace.lu.lv/dspace/handle/7/52438 | |
dc.description | Financial support provided by ERDF project No. 1.1.1.2/VIAA/l/16/147 (1.1.1.2/16/I/001) under the activity “Post-doctoral research aid” realized at the Institute of Solid State Physics, University of Latvia is greatly acknowledged. This work was supported by a grant from the Swiss National Supercomputing Centre (CSCS) under the project ID s681 . | en_US |
dc.description.abstract | Cubic copper nitride (Cu3N) has anti-perovskite structure, and its properties are strongly affected by anisotropic thermal vibrations of copper atoms. Ab initio molecular dynamics (AIMD) simulations were performed in the temperature range from 300 K to 700 K in order to probe the details of Cu3N lattice dynamics. The Cu K-edge extended X-ray absorption fine structure (EXAFS) spectrum of bulk Cu3N was used to validate AIMD simulations at 300 K. The AIMD results suggest strong anharmonicity of the Cu–N and Cu–Cu bonds, the rigidity of NCu6 octahedra and strong correlation in atomic motion within –N–Cu–N– atom chains as well as support anisotropy of copper thermal vibrations. | en_US |
dc.description.sponsorship | National Centre for Supercomputing Applications; Institute of Solid State Physics, Chinese Academy of Sciences; European Regional Development Fund 1.1.1.2/16/I/001,1.1.1.2/VIAA/l/16/147; Swiss National Supercomputing Centre grant under the project ID s681; Institute of Solid State Physics, University of Latvia as the Center of Excellence has received funding from the European Union’s Horizon 2020 Framework Programme H2020-WIDESPREAD-01-2016-2017-TeamingPhase2 under grant agreement No. 739508, project CAMART² | en_US |
dc.language.iso | eng | en_US |
dc.publisher | Elsevier Ltd | en_US |
dc.relation | info:eu-repo/grantAgreement/EC/H2020/739508/EU/Centre of Advanced Material Research and Technology Transfer/CAMART² | en_US |
dc.relation.ispartofseries | Radiation Physics and Chemistry;108100 | |
dc.rights | info:eu-repo/semantics/openAccess | en_US |
dc.subject | Research Subject Categories::NATURAL SCIENCES:Physics | en_US |
dc.subject | Ab initio molecular dynamics | en_US |
dc.subject | Copper nitride | en_US |
dc.subject | Cu3N | en_US |
dc.subject | Extended X-ray absorption fine structure (EXAFS) | en_US |
dc.title | Interpretation of the Cu K-edge EXAFS spectra of Cu3N using ab initio molecular dynamics | en_US |
dc.type | info:eu-repo/semantics/article | en_US |
dc.identifier.doi | 10.1016/j.radphyschem.2018.12.020 | |