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First-principles study of electronic and dielectric properties of azoxybenzene

H.R.Sreepad

First-principles calculations based on Density Functional Theory employing PlaneWave Self Consistent Field formalismhave been done on the technologically important liquid crystallinematerialAzoxybenzene. The orthorhombic structure with lattice parameters a=10.35Å, b=4.85Å and c=5.5Å has been simulated and the structural parameters have been found out. ElectronDensity of States (EDOS) have been computed which gives a band gap of 2.52eV that is close to the value shown by NLO materials. Dielectric constant of the material has been computed and it comes out to be 2.61, 2.62 and 2.92 along X, Y and Z axes respectively. The computed phononmodes at the gamma point range from18cm-1 to 1573cm-1 showing that the simulated structure is stable.