Dielectric response of oxides in the weighted density approximation

Calculations of the static dielectric response epsilon (infinity) of some simple oxide and mixed transition-metal oxide insulators using the weighted density approximation are reported, including in particular the perovskites KNbO3, KTaO3, and BaTiO3. The results show that even though the weighted density approximation makes only small changes to the local density band gaps, the values of epsilon (infinity) are consistently lowered, improving agreement with experiment.


Published in:
Physical Review B, 62, 19, 12724-12729
Year:
2000
ISSN:
0163-1829
Keywords:
Laboratories:




 Record created 2012-06-29, last modified 2018-03-17


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