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

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.

Język:: Angielski

Częstotliwość wydawania:: 6 razy w roku
Dziedziny czasopisma:: Fizyka, Fizyka techniczna i stosowana

Kanał RSS czasopisma

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

Data publikacji: 13 wrz 2019

Zakres stron: 49 - 56

DOI: https://doi.org/10.2478/lpts-2019-0024

Słowa kluczoweNaCl, band structure, computer simulations, density of states, total energy

© 2019 L.N. Myasnikova et al., published by Sciendo

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 License.

Słowa kluczowe
NaCl, band structure, computer simulations, density of states, total energy