Theoretical Study of Electronic Structure and Hardness of Spinel-CSi2N4 Compounds
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O731 O733

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    Abstract:

    The electronic structure and elastic properties of ground state spinel-CSi2N4 are investigated using pseudopotential plane-wave method with the general gradient approximation to the density functional theory. The geometric structures of spinel-CSi2N4 is firstly optimized to obtain the most stable state with the lowest energy and the lattice parameters, then the total energy, elastic constants, bulk modulus, band structure and density of states are calculated and analyzed, and finally, the hardness of the compounds are calculated and compared with spinel-C3N4.

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程正富.尖品石CSi2N4化合物的电子结构和硬度分析[J].重庆大学学报,2007,30(10):116~118

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  • Revised:May 23,2007
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