Abstract:
Physics of Earth’s core is crucial to give insight into the origin and behavior of the Earth and other terrestrial
planets. In order to interpret the behavior of tetrataenite L10 FeNi at Earth’s inner core boundary
and Earth’s center conditions, we report electronic properties namely electronic charge density and Fermi
surface of tetrataenite L10 FeNi using the first-principles plane wave self-consistent method under the
framework of density functional theory. For structural and electronic properties of tetrataenite L10 FeNi at
the Earth’s core conditions, we used spin polarization and ultrasoft pseudopotential with the exchange correlation
of Perdew-Burke-Ernzerhof (PBE). Variable cell optimization (VC-relax) calculation using
Wentzcovitch dynamics as implemented in Quantum ESPRESSO code is used for estimating equilibrium
lattice constant of tetrataenite phase of L10 FeNi at 0 K. Bonding character between Fe-Fe, Ni-Ni and Fe-
Ni metal atoms is discussed at 0 K and extreme Earth’s core conditions. The complicated shape of comprehensive
Fermi surface is observed which occurred from the merging of all individual Fermi surfaces due to
corresponding band crossing at Fermi level EF in the electronic band structure. Relation between crossing
of each band in the electronic band structure with high symmetrical points of the Brillouin zone and the
corresponding shape of Fermi surfaces are discussed. Conclusions based on the electronic charge density
plot and Fermi surface topology of tetrataenite L10 FeNi at Earth’s core conditions are summarized.
