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The electronic and optical properties of MB12 (M = Zr, Hf, Y, Lu) dodecaboride compounds

Author:
Korozlu, N.  Surucu, G.  


Journal:
PHYSICA SCRIPTA


Issue Date:
2013


Abstract(summary):

We have presented the results of ab initio investigations on the structural, electronic and optical properties of MB12 (M = Zr, Hf, Y, Lu) dodecaboride compounds. Especially, the lattice parameters, bond distances, bulk modulus, electronic band structure, density of state, optical properties and their related quantities such as dielectric constants, refraction index and energy-loss function are calculated, and it is shown that the compounds have a metallic character and a large static dielectric constant. Our structural results are in agreement with the available experimental and other theoretical data.


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