Surface mean-square displacements for NaCl

Paul D. Schulze

doi:10.1103/PhysRevB.14.794

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Surface mean-square displacements for NaCl

Paul D. Schulze

Department of Physics, Abilene Christian University, Abilene, Texas 79601

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Phys. Rev. B 14, 794 – Published 15 July, 1976

DOI: https://doi.org/10.1103/PhysRevB.14.794

Abstract

The mean-square displacements and mean-square velocities have been calculated for the (001) surface of a 15-layer NaCl crystal slab with the Kellermann rigid-ion and deformation-dipole models. Comparison of the two models shows that the inclusion of polarization effects results in an increase in the room-temperature value of $〈 μ_{z}^{2} ({Cl}^{-}) 〉$ at the surface (the $z$ direction being perpendicular to the surface) and causes the room-temperature value of $\frac{〈 μ_{z}^{2} ({Na}^{+}) 〉}{〈 μ_{z}^{2} ({Cl}^{-}) 〉}$ at the surface to depart considerably from the corresponding bulk value. The calculation of various limiting values can be determined more efficiently using Gaussian quadrature numerical integration.

References (19)

R. Fuchs and K. L. Kliewer, Phys. Rev. 140, A2076 (1965)
A. A. Lucas, J. Chem. Phys. 48, 3156 (1968)
S. Y. Tong and A. A. Maradudin, Phys. Rev. 181, 1318 (1969)
W. E. Jones and R. Fuchs, Phys. Rev. B 4, 3581 (1971)
T. S. Chen, G. P. Alldredge, and F. W. de Wette, Phys. Rev. B 6, 623 (1972)
J. R. Hardy, Philos. Mag. 7, 315 (1962)
T. S. Chen, G. P. Alldredge, and F. W. de Wette, Solid State Commun. 10, 941 (1972)
T. S. Chen, G. P. Alldredge, and F. W. de Wette, Phys. Lett. A 40, 401 (1972)
P. Schulze and J. R. Hardy, Phys. Rev. B 5, 3270 (1972)
R. E. Allen and F. W. de Wette, Phys. Rev. 179, 873 (1969)
L. L. Boyer and J. R. Hardy, Phys. Rev. B 4, 1079 (1971)
T. S. Chen, R. E. Allen, G. P. Alldredge, and F. W. de Wette, Solid State Commun. 8, 2105 (1970) ibid. 9, No. 16, xi (1971)
P. S. Yuen and Y. P. Varshni, Phys. Rev. 164, 895 (1967)
B. C. Clark, D. C. Gazis, and R. F. Wallis, Phys. Rev. 134, 1486 (1964)
S. S. Jaswal and J. R. Hardy, Phys. Rev. 171, 1090 (1968)
S. W. Musser, J. Phys. Chem. Solids 32, 115 (1971)
Omitted endnote
T. S. Chen, Ph.D. dissertation (University of Texas, 1971) (unpublished)

[c1] R. Fuchs and K. L. Kliewer, Phys. Rev. 140, A2076 (1965)

[c2] A. A. Lucas, J. Chem. Phys. 48, 3156 (1968)

[c3] S. Y. Tong and A. A. Maradudin, Phys. Rev. 181, 1318 (1969)

[c4] W. E. Jones and R. Fuchs, Phys. Rev. B 4, 3581 (1971)

[c5] T. S. Chen, G. P. Alldredge, and F. W. de Wette, Phys. Rev. B 6, 623 (1972)

[c6] J. R. Hardy, Philos. Mag. 7, 315 (1962)

[c7] T. S. Chen, G. P. Alldredge, and F. W. de Wette, Solid State Commun. 10, 941 (1972)

[c8] T. S. Chen, G. P. Alldredge, and F. W. de Wette, Phys. Lett. A 40, 401 (1972)

[c9] P. Schulze and J. R. Hardy, Phys. Rev. B 5, 3270 (1972)

[c10] R. E. Allen and F. W. de Wette, Phys. Rev. 179, 873 (1969)

[c11] L. L. Boyer and J. R. Hardy, Phys. Rev. B 4, 1079 (1971)

[c12] T. S. Chen, R. E. Allen, G. P. Alldredge, and F. W. de Wette, Solid State Commun. 8, 2105 (1970) ibid. 9, No. 16, xi (1971)

[c13] P. S. Yuen and Y. P. Varshni, Phys. Rev. 164, 895 (1967)

[c14] B. C. Clark, D. C. Gazis, and R. F. Wallis, Phys. Rev. 134, 1486 (1964)

[c15] S. S. Jaswal and J. R. Hardy, Phys. Rev. 171, 1090 (1968)

[c16] S. W. Musser, J. Phys. Chem. Solids 32, 115 (1971)

[c17] Omitted endnote

[c19] T. S. Chen, Ph.D. dissertation (University of Texas, 1971) (unpublished)

Physical Review B

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Surface mean-square displacements for NaCl

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References (19)

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