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Sodium Chloride

Crystal: NaCl

Structure: NaCl

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Lattice formation energy:

-7.92 eV.

Lattice parameter:

2.814 Å (2.781 at 0K.)

Density:

2.217 g/cm3

 

Stiffness constants: in 1011 dynes/cm2, at room temperature

 

c11: 4.87 (5.733 at 0K.) (Ref.1)

c12: 1.24 (1.123 at 0K.)

c44: 1.26 (1.331 at 0K.)

 

Compressibility (in 1011 dynes/cm2): 0.408 ??

Poisson ratio: (Voight) 0.2476

 

Debye temperature: 322 K

Melting temperature: K

 

Phonon spectrum discussed by:

G. Raunio & S. Rolandson, Lattice dynamics of NaCl, KCl, RbCl & RbF, Phys.Rev. B2, 2098 (1970)

 

Transverse optic phonon T0 (k=0): 164 or 178 cm-1

Longitude optic phonon L0 (k=0): cm-1

See also other information

 

Gruneissen constant:

Ratio e*/e: 0.74

 

Photoelastic constants:

p11: 0.110 at 5893 Å (Ref.2)

p12: 0.153

p44: -0.010

 

 

Band gap:

direct: 8.97 eV. at 77 K (see also Ref.4 for experiments)

indirect: eV. at ° K

 

Plasmon energy: 15.6 eV. (Ref.3)

Exciton energy: 8.7 eV. or 7.96 eV.(Ref.5)

 

Electronic band structure of the alkali halides. II:Critical survey of theorical calculation, R.T. Poole, J. Liesegang, R.C.G. Leckey & J.G. Jenkin, Phys.Rev. B11, 5194 (1975)

which gives:

Valence band width:

4.1 eV.

Gap:

8.5 eV.

Electron affinity:

0.5 eV.

 

Band structure discussed by:

N.O. Lipari & A.B. Kunz, Energy bands & optical properties of NaCl, Phys.Rev. B3, 491 (1971)

See also:

Mixed approach of linear-combinaison-of-atomic-orbitals & orthogonalized-plane-wave methods to the band-structure calculation of alkali-halide crystals, S.M. Mujibur Rahman, A.M. Harun Ar Rashid & S.M. Chowdhury, Phys. Rev. B14, 2613 (1976)

 

Static dielectric constant: 5.62 or 5.45

Optic dielectric constant: 2.25 or 2.35

For more information:

Line shapes of Longitude optic phonon -optic phonons in Sodium Chloride at 300 & 600K., E.R. Cowley, S SatiJap. & R. Youngblood, Phys. Rev. B28, 993 (1983)

Also: Pressure & temperature dependence of the static dielectric constants of KCl, LiF & MgO, R.A. Bartells & A. Smith, Phys. Rev. B7, 3885 (1973)

High pressure optical studies of doped alkali halides. III: Rates of electron-transfer processes, W.D. Drotning & H.G. Drickamer, Phys. Rev. B7, 4586 (1976)

 

Electron mobility:

Hole mobility:

Polaron coupling constant: a = 5.0 ( for m*=1 )

Effective mass: conduction band:

valence band:

 

Electron affinity: ( in eV., from bottom of conduction band under vacuum)

3.75, by Mott-Gurney, maybe 3eV. too high (Ref.6)

0.76eV. is the estimation of conductance band width

 

Spin-orbit coupling: 0.13 ( valence band) (Ref.7)

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Other information:

 

 

 

 

 

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References:

 

  1. H. Heil, Electron reflection coefficient at zero energy. II: computer experiments on the reflection of the slow electrons in the electrostatic field of surface patches Phys. Rev. 164, 887 (1967)
  2.  

  3. E. Burstein & L. Smith Photoelastic properties of Cubic crystals, Phys. Rev. 74, 229 (1948)
  4.  

  5. J. de Physique et le Radium, 28 (1981)
  6.  

  7. D.M. Roessler & W.C. Walker, Electronic spectra of crystalline NaCl & KCl, Phys. Rev. 166, 599 (1968)
  8.  

  9. Ted R. Musgrave, "Understanding problems for chemical principles", Philadelphia: Saunders (1978)
  10.  

  11. N.F. Mott & R.W. Gurney, "Electronic processes in Ionic crystals", 2nd. Edition (1950)
  12.  

  13. J.E. Eby, K.J. Teegarden & D.B. Dutton, Ultraviolet absorption of alkali halides Phys.Rev. 116, 1099 (1959)

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