Article Ab Initio Study of the Electronic, Vibrational, and Mechanical Properties of the Magnesium Diboride Monolayer Jelena Peši´c 1,* , Igor Popov 1,2, Andrijana Šolaji´c 1, Vladimir Damljanovi´c 1 , Kurt Hingerl 3, Milivoj Beli´c 4 and Radoš Gaji´c 1 1 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;
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[email protected] Received: 15 March 2019; Accepted: 1 April 2019; Published: 2 April 2019 Abstract: 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 MgB2 and thin sheets of MgB2 have been determined; however, a single layer of MgB2 has not yet been fully theoretically investigated. Here, we present a detailed study of the structural, electronic, vibrational, and elastic properties of monolayer MgB2, based on ab initio methods. First-principles calculations reveal the importance of reduction of dimensionality on the properties of MgB2 and thoroughly describe the properties of this novel 2D material.