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Condens. Matter 2019, 4(2), 37;

Ab Initio Study of the Electronic, Vibrational, and Mechanical Properties of the Magnesium Diboride Monolayer

Laboratory for graphene, other 2D materials and ordered nanostructures, Center for Solid State Physics and New Materials, Institute of Physics Belgrade, University of Belgrade, 11080 Belgrade, Serbia
Institute for Multidisciplinary Research, University of Belgrade, Kneza Višeslava 1, 11030 Belgrade, Serbia
Center for Surface and Nanoanalytics, Johannes Kepler University, 4040 Linz, Austria
Science Program, Texas A&M University at Qatar, P.O. Box 23874, Doha, Qatar
Author to whom correspondence should be addressed.
Received: 15 March 2019 / Revised: 30 March 2019 / Accepted: 1 April 2019 / Published: 2 April 2019
PDF [1519 KB, uploaded 12 April 2019]


Magnesium diboride gained significant interest in the materials science community after the discovery of its superconductivity, with an unusually high critical temperature of 39 K. Many aspects of the electronic properties and superconductivity of bulk MgB 2 and thin sheets of MgB 2 have been determined; however, a single layer of MgB 2 has not yet been fully theoretically investigated. Here, we present a detailed study of the structural, electronic, vibrational, and elastic properties of monolayer MgB 2 , based on ab initio methods. First-principles calculations reveal the importance of reduction of dimensionality on the properties of MgB 2 and thoroughly describe the properties of this novel 2D material. The presence of a negative Poisson ratio, higher density of states at the Fermi level, and a good dynamic stability under strain make the MgB 2 monolayer a prominent material, both for fundamental research and application studies.
Keywords: magnesium diboride; 2D materials; density functional theory magnesium diboride; 2D materials; density functional theory
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited (CC BY 4.0).

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Pešić, J.; Popov, I.; Šolajić, A.; Damljanović, V.; Hingerl, K.; Belić, M.; Gajić, R. Ab Initio Study of the Electronic, Vibrational, and Mechanical Properties of the Magnesium Diboride Monolayer. Condens. Matter 2019, 4, 37.

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