The band structures of Ba2CeCoO6 compound at its optimized
lattice constant for the spin-up and spin-down electrons are
plotted in Fig. 5. Definitely, this compound exhibits half metallic
characteristics:the spin-down band structure is metallic, and
there is an energy gap in the spin-up band structure. The energy
gap can be determined from the difference between the energies
of the lowest unoccupied band at the L point and the highest
occupied band at the Γ point.
In order to study the stability of the half-metallicity, we further
calculated the total magnetic moment with the contraction of
lattice constant(see Fig. 6 (a)). From Fig. 6 (a), we can see that the
total magnetic moments keep an integervalue of1.0 μB per for-
mula unit as the lattice constants are contracted to be 7.25Å.The
half-metallicities of Ba2CeCoO6 can be preserved when the lattice
constants compressed by11.1% with respect to the equilibrium
lattice. In addition, we also reveal that this compound is still a half
metal when the lattice constants are expanded appropriately. The
changes of magneticmoments of this compound under pressure
are given in Fig. 6(b). As can be seen from the figure, the magnetic
moments keep 1.0 μB when pressure is in the range from 0 to
123.9 GPa for Ba2CeCoO6.
The band structures of Ba2CeCoO6 compound at its optimized lattice constant for the spin-up and spin-down electrons are plotted in Fig. 5. Definitely, this compound exhibits half metallic characteristics:the spin-down band structure is metallic, and there is an energy gap in the spin-up band structure. The energy gap can be determined from the difference between the energies of the lowest unoccupied band at the L point and the highest occupied band at the Γ point.In order to study the stability of the half-metallicity, we further calculated the total magnetic moment with the contraction of lattice constant(see Fig. 6 (a)). From Fig. 6 (a), we can see that the total magnetic moments keep an integervalue of1.0 μB per for-mula unit as the lattice constants are contracted to be 7.25Å.The half-metallicities of Ba2CeCoO6 can be preserved when the lattice constants compressed by11.1% with respect to the equilibrium lattice. In addition, we also reveal that this compound is still a half metal when the lattice constants are expanded appropriately. The changes of magneticmoments of this compound under pressure are given in Fig. 6(b). As can be seen from the figure, the magnetic moments keep 1.0 μB when pressure is in the range from 0 to123.9 GPa for Ba2CeCoO6.
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