Density functional calculation of electronic structure and phonon spectra of Na2 O


We present a theoretical study of Na2 O (sodium oxide) using density functional theory with a plane-wave basis set; both the local-density approximation and the generalized gradient approximation were used for exchange and correlation. Cohesive energy, lattice parameter, electronic band structure, phonon spectra, phonon density of states, elastic constants, bulk modulus, Debye temperature, and specific heat are calculated. Results are in reasonable agreement with other calculations and experimental data, where data exist. © 2009 The American Physical Society.

Publication Title

Physical Review B - Condensed Matter and Materials Physics