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

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 Tool...

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Bibliographic Details
Main Authors: Myasnikova L.N., Istlyaup A.S., Sergeyev D.M., Zhanturina N.N., Shunkeyev K.Sh., Popov A.I.
Format: Article
Language:English
Published: Sciendo 2019-08-01
Series:Latvian Journal of Physics and Technical Sciences
Subjects:
nacl
band structure
computer simulations
density of states
total energy
Online Access:https://doi.org/10.2478/lpts-2019-0024

Internet

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

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