Comparative analysis of the electronic structures of mono- and bi-atomic chains of IV, III–V and II–VI group elements calculated using the DFT LCAO and LACW methods-Reference-Cited by-同舟云学术

Comparative analysis of the electronic structures of mono- and bi-atomic chains of IV, III–V and II–VI group elements calculated using the DFT LCAO and LACW methods

Published:2015 Issue:111 Volume:5 Page:91751-91759
ISSN:2046-2069
Container-title:RSC Advances
language:en
Short-container-title:RSC Adv.

Author:

D’yachkov P. N.¹²³⁴,Zaluev V. A.¹²³⁴,Piskunov S. N.⁵⁶⁷⁸,Zhukovskii Y. F.⁵⁶⁷⁸

Affiliation:

1. Kurnakov Institute of General and Inorganic Chemistry

2. Russian Academy of Sciences

3. Moscow 119991

4. Russia

5. Institute for Solid State Physics

6. University of Latvia

7. Riga

8. Latvia

Abstract

Ab initio non-relativistic LCAO and relativistic LACW methods are used to calculate the electronic properties of the covalent and partially ionic ANB8−N atomic chains. Their band structures are found to be markedly different when using both methods.

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemical Engineering,General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2015/RA/C5RA16168A

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