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

L. N. Myasnikova; A. S. Istlyaup; D. M. Sergeyev; N. N. Zhanturina; K. Sh Shunkeyev; A. I. Popov

doi:10.2478/lpts-2019-0024

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

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

Laboratory of Kinetics in Self-Organizing Systems, Institute of Solid State Physics

K. Zhubanov Aktobe Regional State University
Begeldinov Military Institute of Air Defence Forces

Research output: Contribution to journal › Article › peer-review

8 Citations (Scopus)

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.

Original language	English
Pages (from-to)	49-56
Number of pages	8
Journal	Latvian Journal of Physics and Technical Sciences
Volume	56
Issue number	4
DOIs	https://doi.org/10.2478/lpts-2019-0024
Publication status	Published - 1 Aug 2019

Keywords

NaCl
band structure
computer simulations
density of states
total energy

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10.2478/lpts-2019-0024

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title = "Computer Simulations of the Band Structure and Density of States of the Linear Chains of NaCl Ions",

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.",

keywords = "NaCl, band structure, computer simulations, density of states, total energy",

author = "Myasnikova, \{L. N.\} and Istlyaup, \{A. S.\} and Sergeyev, \{D. M.\} and Zhanturina, \{N. N.\} and Shunkeyev, \{K. Sh\} and Popov, \{A. I.\}",

note = "Publisher Copyright: {\textcopyright} 2019 L.N. Myasnikova et al., published by Sciendo.",

year = "2019",

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doi = "10.2478/lpts-2019-0024",

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AU - Myasnikova, L. N.

AU - Istlyaup, A. S.

AU - Sergeyev, D. M.

AU - Zhanturina, N. N.

AU - Shunkeyev, K. Sh

AU - Popov, A. I.

PY - 2019/8/1

Y1 - 2019/8/1

N2 - 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.

AB - 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.

KW - NaCl

KW - band structure

KW - computer simulations

KW - density of states

KW - total energy

UR - https://www.scopus.com/pages/publications/85072690781

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DO - 10.2478/lpts-2019-0024

M3 - Article

AN - SCOPUS:85072690781

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VL - 56

SP - 49

EP - 56

JO - Latvian Journal of Physics and Technical Sciences

JF - Latvian Journal of Physics and Technical Sciences

IS - 4

ER -

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

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Keywords

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