New static structures in the strained carbon and boron chains

TL;DR

This paper investigates the emergence of bi-structures with long bonds in strained monoatomic chains, demonstrating their universality across different materials and potential applications in strain-based nanodevices.

Contribution

It introduces the concept of bi-structures in strained chains, supported by DFT simulations for carbon and boron, extending previous Lennard-Jones model findings.

Findings

Bi-structures appear abruptly at critical strain levels.

These structures are universal across different atomic chains.

Electrical properties change sharply near bifurcations, enabling straintronics applications.

Abstract

We discuss bi-structures with one or two long bonds in the central part of the strained monoatomic chains appearing abruptly as a result of hard bifurcations of the static form with increasing strain above some critical value. Structures of this type were initially revealed in the model of the monoatomic chains with the Lennard-Jones interactions (L-J model). There are well-defined arguments in favor of the fact that the above bi-structures are universal in the sense that they can exist in the finite strained chains of any physical nature. We tested this hypothesis on the strained chains of carbon and boron atoms with the aid of the density functional theory (DFT), using results obtained in the simulation of the L-J model as initial approximation. The properties of these bi-structures, depending on the length of the chains, are investigated in detail. It is assumed that the abrupt change in the electrical properties of strained carbon and boron chains in the vicinity of the bifurcations can be used to create nanodevices within the framework of straintronics.