Structural prediction of two-dimensional materials under strain

Borlido P, Steigemann C, Lathiotakis NN, Marques MAL, Botti S (2017)

Publication Type: Journal article

Publication year: 2017

Journal

2D Materials IOP Science

Book Volume: 4

Article Number: 045009

Journal Issue: 4

DOI: 10.1088/2053-1583/aa85c6

Abstract

We develop a procedure for the investigation of the phase diagram of materials under strain. This is based on a global structural prediction method where the volume is constrained to predefined values. Our method is more general than other available techniques, and it avoids at the same time numerical instabilities. As a first example, we investigate the phase diagram of two-dimensional carbon as a function of the area per atom. As expected, we find that graphene is stable for a large range of biaxial strains. However, at large areas there appear novel carbon allotropes containing decagons and higher order polygons. These phases are thermodynamically stable for strains below the breaking point of graphene, indicating that they could be accessible experimentally.

Involved external institutions

Friedrich-Schiller-Universität Jena DE Germany (DE) Martin-Luther-Universität Halle-Wittenberg (MLU) DE Germany (DE) National Hellenic Research Foundation (NHRF) / Εθνικό Ίδρυμα Ερευνών GR Greece (GR)

How to cite

APA:

Borlido, P., Steigemann, C., Lathiotakis, N.N., Marques, M.A.L., & Botti, S. (2017). Structural prediction of two-dimensional materials under strain. 2D Materials, 4(4). https://doi.org/10.1088/2053-1583/aa85c6

MLA:

Borlido, Pedro, et al. "Structural prediction of two-dimensional materials under strain." 2D Materials 4.4 (2017).

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