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

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

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I n F i g u r e 3 . 4 , w e s h o w t h e l i m i t a s r - * 0 o f V ( r ) + 2 Z / r , t h a t i s , t h e c o n s t a n t t e r m in potential at the origin, as a function of atomic number Z. This quantity proportional to Ζ , a n d w e h a v e a c c o r d i n g l y p l o t t e d the limit a s r - * 0 o f Z" a An function of Z. interesting feature of this 4 V ( r ) + 2 Z / r should tend to a constant times Z ^ 3 plot as r-*0. is v e r y ( V ( r ) + 2 Z / r ) as i s t h a t , in T h o m a s - F e r m i theory, T h e better treatment of the e n e r g y u s e d in t h e p r e s e n t c a l c u l a t i o n s a p p a r e n t l y l e a d s t o a s i m i l a r r u l e , b u t w i t h t h e closer to 3 / 2 than 4 / 3 .

In a t o m i c u n i t s ( B o h r s ) . Included are: E x c e p t for the b u l k m o d u l u s , w h i c h is e v a l u a t e d a t t h e e q u i l i b r i u m l a t t i c e c o n s t a n t , all s u b s e q u e n t q u a n t i t i e s , g r a p h s , a n d t a b l e s c o r r e s p o n d t o a Q, w h i c h d i f f e r s s l i g h t l y f r o m t h e e q u i l i b r i u m l a t t i c e c o n s t a n t i m p l i e d b y eq. 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 ) .

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 .

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