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By V. L. Moruzzi, J. F. Janak and A. R. Williams (Auth.)
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Sample text
U. 2560 electrons/Bohr -Ry XbCo N ( E f) Po (dp(r,E)/dE)E= Symmetry point E f o? u. 042249E+01 3 . u. 60 yK. u. u. 974365E - 02 3 . u.
1 9 . 3 charge density at the Fermi energy a n d at the nucleus CALCULATED ELECTRONIC PROPERTIES OF ( r = 0 ) , in e l e c t r o n s / R y - B o h r . METALS 31 I t e m s 1 4 a n d 1 5 a r e p r e s e n t e d in t h i s t a b l e b e c a u s e t h e y w o u l d b e difficult to o b t a i n f r o m the g r a p h s to b e d e s c r i b e d b e l o w . A l s o o n t h e f i r s t p a g e i s a t a b l e g i v i n g t h e b a n d e n e r g i e s in R y d b e r g s ( r e l a t i v e t o t h e muffin- t i n z e r o ) a t h i g h s y m m e t r y p o i n t s in t h e B r i l l o u i n z o n e , a n d a p l o t o f t h e c a l c u l a t e d energy b a n d s a l o n g s y m m e t r y l i n e s , in a n e n e r g y r a n g e f r o m t h e b o t t o m o f t h e v a l e n c e b a n d s t o j u s t a b o v e the F e r m i energy.
T h e two functions Psolid ™ Patom ^ s a b o u t the charge redistribution p l o t t e d v s . >R e m p h a s i z e d i f f e r e n t oc u ) r v u p o n the formation regions of space. The of the the function e reflects configurational differences b e t w e e n the solid a n d the 2 a t o m , while the radial c h a r g e d e n s i t y d i f f e r e n c e ( w h i c h is the s a m e function multiplied b y r , a n d i s s h o w n d o t t e d ) e x h i b i t s t h e c h a r g e r e d i s t r i b u t i o n a t l a r g e r v a l u e s o f r.