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

Pašorganizēto sistēmu kinētikas laboratorija, Cietvielu fizikas institūts

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

Zinātniskās darbības rezultāts: Devums žurnālam › Zinātniskais raksts (žurnālā) › koleģiāli recenzēts

8 Atsauces (Scopus)

Kopsavilkums

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.

Oriģinālvaloda	Angļu
Lapas (no-līdz)	49-56
Lapu skaits	8
Žurnāls	Latvian Journal of Physics and Technical Sciences
Sējums	56
Izdevuma numurs	4
DOIs	https://doi.org/10.2478/lpts-2019-0024
Publikācijas statuss	Publicēts - 1 aug. 2019

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@article{df9d501694d3439580c9e2a1a79f293e,

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",

month = aug,

day = "1",

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

language = "English",

volume = "56",

pages = "49--56",

journal = "Latvian Journal of Physics and Technical Sciences",

issn = "0868-8257",

publisher = "Institute of Physical Energetics (Latvia)",

number = "4",

}

Computer Simulations of the Band Structure and Density of States of the Linear Chains of NaCl Ions. / Myasnikova, L. N.; Istlyaup, A. S.; Sergeyev, D. M. u.c.
(gadā): Latvian Journal of Physics and Technical Sciences, Sēj. 56, Nr. 4, 01.08.2019, lpp. 49-56.

Zinātniskās darbības rezultāts: Devums žurnālam › Zinātniskais raksts (žurnālā) › koleģiāli recenzēts

TY - JOUR

T1 - Computer Simulations of the Band Structure and Density of States of the Linear Chains of NaCl Ions

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

U2 - 10.2478/lpts-2019-0024

DO - 10.2478/lpts-2019-0024

M3 - Article

AN - SCOPUS:85072690781

SN - 0868-8257

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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