24 research outputs found
Strong-correlation effects in Born effective charges
Full text linkLarge values of Born effective charges are generally considered as reliable
indicators of the genuine tendency of an insulator towards ferroelectric
instability. However, these quantities can be very much influenced by strong
electron correlation and metallic behavior, which are not exclusive properties
of ferroelectric materials. In this paper we compare the Born effective charges
of some prototypical ferroelectrics with those of magnetic, non-ferroelectric
compounds using a novel, self-interaction free methodology that improves on the
local-density approximation description of the electronic properties. We show
that the inclusion of strong-correlation effects systermatically reduces the
size of the Born effective charges and the electron localization lengths.
Furthermore we give an interpretation of the Born effective charges in terms of
band energy structure and orbital occupations which can be used as a guideline
to rationalize their values in the general case.Comment: 10 pages, 4 postscript figure
Optical band gap and refractive index dispersion parameters of As x Se70Te30−x (0≤x≤30 at.%) amorphous films
No full textManufacturing‐tolerant compact red‐emitting laser diode designs for next generation applications
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Hydrogenated amorphous silicon p-doping with diborane, trimethylboron and trimethylgallium
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