Density-functional theory investigation of electronic structure,elastic properties,optical properties,and lattice dynamics of Ba_2Zn WO_6 |
| |
| Abstract: | The electronic structures,optical dielectric functions,elastic properties,and lattice dynamics of Ba2ZnWO6 have been investigated by using the generalized gradient approximation.The density of states and distributions of charge density show that O and Ba tend toward ionic bond,but O and W or Zn display the covalent bond character.The calculated energy band structure shows that Ba2ZnWO6 is a wide indirect band gap semiconductor.The static value 2.28 of the refractive index is attained.The analysis of the elastic properties of Ba2ZnWO6 indicates a rather weak elastic anisotropy.The phonon dispersion is calculated,suggesting no structural instability,which is agreement with the recent low temperature neutron diffraction experiments.The mensurability C v(phonon heat capacity) as the function of the temperature is also calculated to judge our results for future experiment. |
| |
| Keywords: | semiconductor double perovskite structure density-functional theory |
| 本文献已被 CNKI 等数据库收录！ |
|
