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


Korozlu N., Surucu G.

PHYSICA SCRIPTA, vol.87, no.1, 2013 (Peer-Reviewed Journal) identifier identifier

  • Publication Type: Article / Article
  • Volume: 87 Issue: 1
  • Publication Date: 2013
  • Doi Number: 10.1088/0031-8949/87/01/015702
  • Journal Name: PHYSICA SCRIPTA
  • Journal Indexes: Science Citation Index Expanded, Scopus

Abstract

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.