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Lithium Chloride

 

Crystal: LiCl

Structure: NaCl

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Lattice formation energy:

-8.63 eV

Lattice parameter:

2.56 Å (2.54 at 0K.)

Density:

2.111 g/cm3

 

 

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

c11: 4.927 (Ref.1),

or 4.963 (Ref.3)

or 6.074 (5.860 at 4K., Ref.2)

c12: 2.31

or 2.27

( 2.086 at 4K.)

c44: 2.495

or 2.503

or 2.692 (2.671 at 4K.)

 

Compressibility (in 1011 dynes/cm2): 0.314 ??

Poisson ratio:

 

Debye temperature: 425 K (Lower at room temperature, see Ref.3)

Melting temperature: K

 

Phonon spectrum discussed by:

 

Transverse optic phonon T0 (k=0): 191 or 221cm-1

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

 

Gruneissen constant:

Ratio e*/e:

 

Photoelastic constants:

p11:

p12:

p44:

 

 

Band gap:

direct: eV. at K

indirect: eV. at ° K

 

Plasmon energy: 17 eV.

Exciton energy: 9.9 eV. (Ref.5)

Valence band width: 4.5 eV.

Gap: 9.4 eV.

 

Band structure discussed by:

A.B. Kunz, Self-consistant local orbitals for Lithium Halide Crystals, Phys.Rev. B2, 2224 (1970)

 

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

 

Static dielectric constant: 11.05, or 12.0 (10.83 at 0K.)

Optic dielectric constant: 2.75, or 2.7 (2.79 at 0K.)

 

Electron mobility:

Hole mobility:

Polaron coupling constant: a = 4.8 ( for m*=1 )

Effective mass: conduction band:

valence band:

 

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

3.72 (by Mott-Gurney, probably 3eV. too high) (Ref.5)

 

Spin-orbit coupling: 0.13 ( valence band)

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References:

 

1. J.T. Lewis, A. Lehoczky & C.V. Briscoe, Elastic constants of the Alkali Halides at 4.2K Phys.Rev. 161, 877 (1967)

 

3. L.S. Ching, J. Day, A.L. Ruoff, Pressure & temperature dependence of the elastic constants of LiBr & LiCl, J. Appl Phys. 44, 2058 (1973)

 

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

 

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

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