Density functional study of vacancies and surfaces in metals

• We compare the performances of three common gradient-level exchange-correlation functionals for metallic bulk, surface and vacancy systems. We find that approximations which, by construction, give similar results for the jellium surface, show large deviations for realistic systems. The particular charge density and density gradient dependence of the exchange-correlation energy densities are shown to be the reason behind the obtained differences. Our findings confirm that both the global (total energy) and the local (energy density) behavior of the exchange-correlation functional should be monitored for a consistent functional design.

Ämnesord

TEKNIK OCH TEKNOLOGIER  -- Annan teknik (hsv//swe)

ENGINEERING AND TECHNOLOGY  -- Other Engineering and Technologies (hsv//eng)

NATURVETENSKAP  -- Fysik (hsv//swe)

NATURAL SCIENCES  -- Physical Sciences (hsv//eng)

Nyckelord

Engineering physics

Teknisk fysik

Physics

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