Add time:07/24/2019         Source:sciencedirect.com

The thermal stabilities, electronic structures, magnetic properties and the charge transfers of the rare earth Cerium hexaborides CeB6 under isostatic pressure of 0 GPa and 1 GPa are systematically investigated in detail within the framework of density functional theory method with pseudopotential approximation. The analyzing results show that the CERIUM BORIDE (cas 12008-02-5) CeB6 under 1 GPa has relatively lower total energy of −1526.1675 eV than that of Cerium Boride CeB6 under 0 GPa. The Cerium Boride CeB6 under 1 GPa has band gap of 1.305 eV, which is 0.152 eV lower than that of the Cerium Boride CeB6 under 0 GPa of 1.457 eV. The work function of electrons is also decreased by 0.465 eV. There are three energy valleys in the bottom conduction band and four energy peaks in the top valance band, the emission efficiency should be high. The quantity of electrons that are readily to be motivated for emission is larger for Cerium hexaborides CeB6 under 1 GPa. The total partial density of states for Cerium Boride CeB6 under different isostatic pressure is mainly formed by B p electrons. The B should play more important role in electron emission for CeB6 under 1 GPa. The CeB6 under different isostatic pressure is ferromagnetic material. The combination bond effect between B is enhanced for Cerium Boride CeB6 under 1 GPa.

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