Issue 72, 2018

Stability of the V and Co atomic wires: a first-principles study

Abstract

We employ density-functional theory calculations plus pseudopotentials with the projector-augmented wave method to investigate the structural stability and electromagnetic characteristics of two infinite atomic wires made of vanadium (V) and cobalt (Co). We identify five stable V atomic wires and four stable Co atomic wires. The H structure of the V atomic wire shows semiconductor characteristics, and the other four structures show metallic properties. None of the V chains has magnetism. On the other hand, the four stable Co atomic wires have metal properties. The dimerized Co atomic chain is shown to be ferromagnetic with a maximum spin magnetic moment.

Graphical abstract: Stability of the V and Co atomic wires: a first-principles study

Article information

Article type
Paper
Submitted
26 Sep 2018
Accepted
04 Dec 2018
First published
12 Dec 2018
This article is Open Access
Creative Commons BY license

RSC Adv., 2018,8, 41552-41560

Stability of the V and Co atomic wires: a first-principles study

S. Liu, B. Wang, Q. Ma and Z. Xie, RSC Adv., 2018, 8, 41552 DOI: 10.1039/C8RA07895E

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

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