Solid State Physics

Download Calculated Electronic Properties of Metals by V. L. Moruzzi, J. F. Janak and A. R. Williams (Auth.) PDF

By V. L. Moruzzi, J. F. Janak and A. R. Williams (Auth.)

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CALCULATED ELECTRONIC PROPERTIESOF METALS 27 F i g u r e 3 . 3 E x c h a n g e - c o r r e l a t i o n i n t e g r a l ( u p p e r c u r v e ; left s c a l e ) a n d d e n s i t y o f s t a t e s a t t h e F e r m i e n e r g y ( l o w e r c u r v e ; right s c a l e ) a s f u n c t i o n s o f a t o m i c n u m b e r Z . 28 TRENDS the c h a n g e in c h a r a c t e r of the F e r m i - e n e r g y w a v e f u n c t i o n s a s the Fermi energy increases t h r o u g h t h e d - b a n d ; s i n c e K ( r ) d e p e n d s i n v e r s e l y o n t h e c h a r g e d e n s i t y , it i s l a r g e s t f a r the n u c l e u s , w h e r e the c h a r g e d e n s i t y is s m a l l e s t .

14. 471 χ 1 0 5 lattice constant a c c o r d i n g t o e q . 2 . 1 4 ( p r e s s u r e in k i l o b a r s is 3 t i m e s p r e s s u r e in R y d b e r g s / B o h r ) . 5) T h e total energy of the solid, E 6) T h e total energy of the free a t o m , E 7) T h e zero-point lattice energy, E 8) T h e cohesive energy, defined as E S z ^ , in R y d b e r g s / a t o m . Q a t ,o in m Rydbergs. eo r( s e e a t o- ( mE e q . 2 . 1 2 ) , in R y d b e r g s / a t o m . s jo j ( j + E z T h e b u l k m o d u l u s in M b a r s ( 1 M b a r = 1 0 )r , o a l s o in R y d b e r g s / a t o m .

A t the beginning of a transition series, the plane-wave-like to r e s u l t i n g in a d e c r e a s e in t h e v a l u e o f y ( r ) l a r g e s t , a n d t h u s t o a d e c r e a s e in J . from series, o n the consist primarily of the highly-localized Κ is other antibonding S i n c e the i n t e g r a l o f y ( r ) o v e r a unit cell is unity, this i n c r e a s i n g l o c a l i z a t i o n m u s t l e a d t o a n i n c r e a s e in the a m p l i t u d e o f y ( r ) , a n d this i n c r e a s e is e n o u g h t o c o m p e n s a t e f o r t h e s m a l l e r v a l u e s o f K ( r ) in t h e r e g i o n w h e r e y ( r ) i s l a r g e s t .

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