Research Article

First-Principles Study of Electronic Structure and Optical Properties of Tetragonal PbMoO𝟒

Table 1

Calculated equilibrium lattice parameters a, c (in Å), and c/a compared with available experimental data [2, 11, 16] for tetragonal PbMoO4.

This work
Castep
GGA
(PW91)
Expt. [11]Expt. [16]Expt. [2]

a5.51735.424–5.43605.4335.418–5.464
c12.330512.076–12.110712.11012.065–12.088
c/a2.23492.226–2.229