Computationally Designed Crystal Structures of the Supertetrahedral Ga4C and Ga4Si Solids
At a Glance
Section titled “At a Glance”| Metadata | Details |
|---|---|
| Publication Date | 2021-07-22 |
| Journal | The Journal of Physical Chemistry A |
| Authors | Iliya V. Getmanskii, Stanislav A. Zaitsev, V. V. Kovaľ, Ruslan M. Minyaev, Владимир И. Минкин |
| Institutions | Southern Federal University |
| Citations | 1 |
Abstract
Section titled “Abstract”The structural, mechanical, electrical, and optical properties of new supertetrahedral structures <i>cF</i>-Ga<sub>4</sub>X (X = C, Si) were studied by using a solid state DFT calculation. The crystal structures of <i>cF</i>-Ga<sub>4</sub>X are built based on a diamond crystal lattice, in which pairs of adjacent carbon atoms are replaced by Ga<sub>4</sub>X fragments, where Ga<sub>4</sub> is a tetrahedron of gallium atoms. Calculations have shown that new mixed-type supertetrahedral structures are dynamically stable, have densities of 3.49 g/cm<sup>3</sup> (X = C) and 2.65 g/cm<sup>3</sup> (X = Si), and are narrow band gap semiconductors. From the performed molecular dynamics calculations, it follows that the homogeneous melting temperature of the gallium-carbon structure is in the range from 600 to 700 K and that of the gallium-silicon structure is in the range from 400 to 500 K.