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First principles study of the electronic structure and phonon dispersion of naphthalene under pressure
Institution:1. Physics Faculty, Kemerovo State University, 650043 Kemerovo, Russia;2. Department of Physics, Amirkabir University of Technology, PO Box 15875-4413, Tehran, Iran;1. Comp. Physics Lab, Institute of Technology, Vietnam Natl. University – HochiMinh City, 268 Ly Thuong Kiet Street, District 10, HochiMinh City, Viet Nam;2. Dept. of Physics, School of Education, Can Tho University, Can Tho City, Viet Nam;1. Departamento de Física, Universidade Federal de Roraima, BR 174, Km 12. Bairro Monte Cristo. CEP: 69300-000, Boa Vista-RR, Brazil;2. Departamento de Física, Universidade Federal do Amazonas, 3000, Japiim, 69077-000, Manaus-AM, Brazil;3. Universidade Federal da Paraíba, Centro de Ciências Exatas e da Natureza - Campus I, Departamento de Física - CCEN Cidade Universitária, 58051-970 - João Pessoa-PB, Brazil;4. Department of Physics and Astronomy, University of Georgia, 30602 Athens GA, USA;1. College of Natural Science, Can Tho University, 3-2 Road, Can Tho City, Vietnam;2. Center for Theoretical and Computational Physics, College of Education, Hue University, 34 Le Loi Street, Hue City, Vietnam;3. Institute of Physics, Vietnamese Academy of Science and Technology, 10 Dao Tan Street, Hanoi, Vietnam
Abstract: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 0–20 GPa. 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 20 GPa. We have also calculated the quasiparticle band structure of naphthalene with the G0W0 approximation.
Keywords:Organic compounds  ab initio calculations  Equations-of-state  Electronic structure  Phonons
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