The electronic structure of MgO is calculated in the framework of local‐density theory using the LAPW resp. cluster Xα‐SW method. The results of an improved permittivity calculation is compared with optical measurements, yielding good agreement. The effect of pressure on the electronic structure is studied for NaCl symmetry. It is found that the direct gap becomes indirect already for a compression of V/V0 = 0.9.
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics