Abstracto

Structure simulation and study of electronic and dielectric properties of 1, 3-dimethyl urea

S.M.Devikarani,A.C.Ranjitha, H.R.Sreepad

First-principles calculations based onDensity Functional Theory have been done on the 1, 3-Dimethyl Urea - [C2H8N20]. The Orthorhombic structure of Urea has been simulated and the structural parameters have been found out. Electron Density of States (EDOS) has been computed in the materials using the Electronic structure calculation code of Quantum- Espresso which gives a Band gap of 3.3 eV. This value is close to the value exhibited by NLO materials. Dielectric constant of the materials has been computed. The value of dielectric constant comes out to be 2.11, 2.06 and 2.05 along X, Y and Z axes respectively and the average value comes out to be 2.07. Phonon modes have also been computed.