First principles study of the electronic structure and phonon dispersion of naphthalene under pressure

• Published in: The Journal of physics and chemistry of solids Vol. 83; pp. 24 - 31
• Main Authors: Fedorov, I.A., Marsusi, F., Fedorova, T.P., Zhuravlev, Y.N.
• Format: Journal Article
• Language: English
• Published: Elsevier Ltd 01.08.2015
• Subjects: ab initio calculations; Electronic structure; Equations-of-state; Organic compounds; Phonons; Electronic structure; Equations-of-state; ab initio calculations; Phonons; Organic compounds
• ISSN: 0022-3697; 1879-2553
• DOI: 10.1016/j.jpcs.2015.03.018

The structural, electronic and vibrational properties of crystalline naphthalene has been investigated within the framework of density functional theory including van der Waals interactions. The computed lattice parameters and cohesive energy have good agreement with experimental data. We study on the structural and electronic properties of the naphthalene under the hydrostatic pressure of 0–20GPa. The isothermal equations of state calculated from the results show good agreement with experiment in the pressure intervals studied. The phonon dispersion curves have been computed at ambient and hydrostatic pressure of 10 and 20GPa. We have also calculated the quasiparticle band structure of naphthalene with the G0W0 approximation. [Display omitted] •Hydrostatic pressure effects on distribution total and deformation electronic density of naphthalene.•The band structure of naphthalene was calculated with the G0W0 approximation.•The phonon dispersion curves of naphthalene from first principles calculations.