![]() ![]() By calculating the susceptibility and the 2D Fermi surface with and without the SOC, we show that the SOC suppresses the Peierls instability, giving a dynamical stability to the SQ lattice of poloniumene. We show that the SOC plays a crucial role in obtaining the phonon band structure with no imaginary phonon frequencies over the Brillouin zone (BZ). In this paper, we study the 2D Po, poloniumene, by performing DFT calculations and demonstrate that the poloniumene has the SQ lattice as its ground state. An exception is the SQ lattice of ruthenium, which is more stable than the hexagonal and honeycomb lattices by 0.04 eV and 0.38 eV per atom, respectively, while the former energy is comparable to the thermal energy. However, they have shown that most metals are energetically stable in the hexagonal and honeycomb lattices, but unstable in the SQ lattice geometry. Recently, Nevalaita and Koskinen have performed systematic DFT calculations of 2D metals up to the atomic number of \(Z=83\), i.e., bismuth 8. ![]() The square (SQ) lattice in two-dimension is an analog of the SC lattice in three-dimension. In this paper, we investigate the two-dimensional (2D) case in order to study how the SOC affects on the lattice stability. have shown that the SOC is more important to prevent the phonon softening from taking place 1, 7. have shown that the scalar relativistic effect is enough for SC Po to be stabilized 2, whereas Min et al. The density-functional theory (DFT) studies have revealed that the scalar relativistic or spin–orbit coupling (SOC) terms are responsible for the stabilization of the SC phase 1, 2, 3, 4, 5, 6, 7. Since Po shows a strong radioactivity and is therefore dangerous to humans, theoretical and computational studies are of importance in understanding the origin of the stabilized SC phase. The intriguing property of Po is that it has the simple cubic (SC) lattice, \(\alpha \)-Po phase, as its ground state, quite different from the fact that most elementary metals have face-centered cubic, body-centered cubic, and hexagonal closed packed lattices. Since the discovery of polonium (Po) by Marie and Pierre Curie in 1898, many researches have been made about the physical and chemical properties. ![]()
0 Comments
Leave a Reply. |
AuthorWrite something about yourself. No need to be fancy, just an overview. ArchivesCategories |