Research Article
First-Principles Study of Electronic Structure and Optical Properties of Tetragonal PbMoO
Table 1
Calculated equilibrium lattice parameters
a,
c (in Å), and
c/a compared with available experimental data [
2,
11,
16] for tetragonal PbMoO
4.
| | This work | | | | | Castep GGA (PW91) | Expt. [11] | Expt. [16] | Expt. [2] |
| a | 5.5173 | 5.424–5.4360 | 5.433 | 5.418–5.464 | c | 12.3305 | 12.076–12.1107 | 12.110 | 12.065–12.088 | c/a | 2.2349 | 2.226–2.229 | — | — |
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