Computer Simulations of the Band Structure and Density of States of the Linear Chains of NaCl Ions
| Autor: | Nurgul Zhanturina, Anatoli I. Popov, D. M. Sergeyev, A.S. Istlyaup, L. Myasnikova, K. Sh. Shunkeyev |
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| Jazyk: | angličtina |
| Rok vydání: | 2019 |
| Předmět: |
nacl
total energy Materials science Physics QC1-999 band structure General Engineering General Physics and Astronomy 02 engineering and technology 021001 nanoscience & nanotechnology 01 natural sciences Molecular physics Ion NaCl 0103 physical sciences density of states Density of states NATURAL SCIENCES:Physics [Research Subject Categories] computer simulations Total energy 010306 general physics 0210 nano-technology Electronic band structure |
| Zdroj: | Latvian Journal of Physics and Technical Sciences Latvian Journal of Physics and Technical Sciences, Vol 56, Iss 4, Pp 49-56 (2019) |
| Popis: | The authors thank Eugene Kotomin and V. Kuzovkov for fruitful discussions and valuable suggestions. A.I.P thanks A.Moskina for the technical assistance in preparation of the manuscript. A.I.P also gratefully acknowledges a project LZP-2018/1-0214 from the Latvian Council of Science for partial support. The paper presents the results of first-principles computer simulations of the band structure, the density of states, and the total energy of NaCl (NaCl, Na2Cl2, Na3Cl3, Na4Cl4, Na6Cl6) linear chains of atoms. Modelling of the specified characteristics is realised in the computer code Atomistix ToolKit combined with Virtual NanoLab. The total energy depends on the number of ions in the nanoobject under study, but practically does not depend on the geometric arrangement of ions. Latvian Council of Science LZP-2018/1-0214; 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 |
| Databáze: | OpenAIRE |
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