The structure of orthorhombic Polyoxymethylene has been simulated using first‐principles. Its structural parameters have been studied. Calculation of Electronic Density of States in the material shows that the material is an insulator with a band gap of 3.51 eV. Phonon frequencies and dielectric constant have been computed. Effect of change in volume of unit cell on the value of dielectric constant has been studied.

Topics
First-principle calculations, Density of states, Phonons, Dielectric properties, Polymers
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© 2011 American Institute of Physics.
2011
American Institute of Physics
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