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

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

ISBN-10: 0080227058

ISBN-13: 9780080227054

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Extra resources for Calculated Electronic Properties of Metals

Example text

042249E+01 3 . u. 60 yK. u. u. 974365E - 02 3 . u.

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. O n the fourth p a g e w e present a table giving the muffin-tin potential a n d c h a r g e density.

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 . e 12 9) the 2 d y n e / c m ) , which m e a s u r e s the s l o p e of the pressure curve at the calculated equilibrium lattice constant ( s e e eq.

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


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Categories: Solid State Physics