The effect of relativity on stability of Copernicium phases, their electronic structure and mechanical properties

@article{vCenvcarikova2017TheEO,
  title={The effect of relativity on stability of Copernicium phases, their electronic structure and mechanical properties},
  author={Hana vCenvcarikov'a and Dominik Legut},
  journal={Physica B-condensed Matter},
  year={2017},
  volume={536},
  pages={576-582}
}
Abstract The phase stability of the various crystalline structures of the super-heavy element Copernicium was determined based on the first-principles calculations with different levels of the relativistic effects. We utilized the Darwin term, mass-velocity, and spin-orbit interaction with the single electron framework of the density functional theory while treating the exchange and correlation effects using local density approximations. It is found that the spin-orbit coupling is the key… 

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SHOWING 1-10 OF 45 REFERENCES
Unusual competition of structural phases and semi-conducting behaviour of bands in superheavy Copernicium
In this letter we address the problem of phase stability in the relatively new element 112, namely Copernicium (Cn). The ground state properties as well as the thermodynamic quantities were computed
Density functional theory Studies of condensed Phases of 6d super heavy elements
Abstract The solid state properties of 6 d Super Heavy Elements (SHEs) was probed using all-electron relativistic density functional theory calculations at different levels of theory. The trends in
Superheavy element flerovium (element 114) is a volatile metal.
TLDR
A gas-solid chromatography study of the adsorption of Fl on a Au surface points to the formation of a metal-metal bond of Fl with Au, the least reactive element in the group, but still a metal.
Chemistry of superheavy elements.
TLDR
These results place the architecture of the far-end of the Periodic Table on the test bench and probe the increasingly strong relativistic effects that influence the chemical properties there.
Physical properties of the 6 d -series elements from density functional theory: Close similarity to lighter transition metals
We have calculated some of the physical properties of the recently discovered 6$d$ elements by density functional theory. Comparison with those of the 5$d$ metals shows that there is a close analogy
Electronic structure of fcc Th: Spin-orbit calculation with 6 p 1'2 local orbital extension
Ab initio electronic structure calculations of actinide compounds have a weak point when the spin-orbit coupling is treated using a scalar-relativistic basis and the second variational method due to
A technique for relativistic spin-polarised calculations
A technique for reduction of the Dirac equation, which initially omits the spin-orbit interaction (thus keeping spin as a good quantum number), but retains all other relativistic kinematic effects
Dirac‐exact relativistic methods: the normalized elimination of the small component method
Dirac‐exact relativistic methods, i.e., 2‐ or 1‐component methods which exactly reproduce the one‐electron energies of the original 4‐component Dirac method, have established a standard for reliable
Thermophysical properties of materials
Preface. Chapter 1. Bonding characteristics. 2. Crystal defects. 3. Elasticity. Basic relations. 4. What values do the elastic constants take? 5. Sound waves. 6. The phonon spectrum. 7. Thermal
NUCLEAR MASSES AND DEFORMATIONS
Abstract A semi-empirical theory of nuclear masses and deformations is presented. The potential energy of a nucleus, considered as a function of N, Z and the nuclear shape, is assumed to be given by
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4
5
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