Computer Simulations of the Band Structure and Density of States of the Linear Chains of NaCl Ions-Reference-Cited by-同舟云学术

Computer Simulations of the Band Structure and Density of States of the Linear Chains of NaCl Ions

Published:2019-08-01 Issue:4 Volume:56 Page:49-56
ISSN:0868-8257
Container-title:Latvian Journal of Physics and Technical Sciences
language:en
Short-container-title:

Author:

Myasnikova L.N.¹,Istlyaup A.S.¹,Sergeyev D.M.¹²,Zhanturina N.N.¹,Shunkeyev K.Sh.¹,Popov A.I.³

Affiliation:

1. Zhubanov Aktobe Regional State University , 34 A.Moldagulova Ave., Aktobe , 030000 , Kazakhstan

2. Begeldinov Military Institute of Air Defence Forces , 39 Moldagulova Ave., Aktobe , 030012 , Kazakhstan

3. Institute of Solid State Physics , University of Latvia , 8 Ķengaraga Str., LV-1063 , Latvia

Abstract

Abstract 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.

Publisher

Walter de Gruyter GmbH

Subject

General Physics and Astronomy,General Engineering

Link

https://www.sciendo.com/pdf/10.2478/lpts-2019-0024

Reference39 articles.

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