Structure and stability of a tetragonal diamond-like layer: first-principle calculations
V.A. Greshnyakov, E.A. Belenkov
Chelyabinsk State University
Abstract: Using the density functional theory method, a theoretical study of a novel layered DL4-8 polymorph of diamond, consisting of two polymerized tetragonal graphene L4-8 layers, was performed. It was established that the new diamond-like layer has a two-dimensional tetragonal lattice with the parameter a = b = 0,3822 nm and a thickness of 0,1599 nm. The calculated surface density and band gap of this layer are 0,109 μg/cm2 and 2,63 eV, respectively. The new DL4-8 layer must be stable up to at least K. It was also found that the layer can be obtained by strong uniaxial compression of two graphene L4-8 layers at a pressure of 29,6 GPa.
Keywords: graphene, diamond-like layer, ab initio calculations, crystal structure, phase transitions
- Vladimir A. Greshnyakov – Ph. D., Assistant Professor of Condensed Matter Physics Department, Chelyabinsk State University
- Evgeny A. Belenkov – , Chelyabinsk State University
Greshnyakov, V.A. Structure and stability of a tetragonal diamond-like layer: first-principle calculations / V.A. Greshnyakov, E.A. Belenkov // Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials. – Tver: TSU, 2020. — I. 12. — P. 405-414. DOI: 0.26456/pcascnn/2020.12.405. (In Russian).
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