Electronic Structure of Mercury

S. C. Keeton; T. L. Loucks

doi:10.1103/PhysRev.152.548

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Electronic Structure of Mercury

S. C. Keeton and T. L. Loucks

Institute for Atomic Research and Department of Physics, Iowa State University, Ames, Iowa

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Phys. Rev. 152, 548 – Published 9 December, 1966

DOI: https://doi.org/10.1103/PhysRev.152.548

Abstract

A theoretical study of the electronic structure of crystalline mercury has been made. The energy bands were calculated using the relativistic augmented-plane-wave method. They were found to be free-electron-like with splittings due to the crystal potential and the spin-orbit interaction. The Fermi surface is quite similar to the model proposed by Brandt and Rayne and is in agreement with de Haas-van Alphen, magneto-resistance, and cyclotron-resonance data. The filled $d$ band was found to be higher in energy than might at first be expected. This is explained as an indirect relativistic effect due to the fact that a relativistically self-consistent atomic potential was used in the construction of the muffin-tin potential for the crystal. Experimental evidence which supports the location of the $d$ bands relative to the conduction band can be found in the optical reflectivity measurements made on the liquid state.

References (22)

A. B. Pippard, Proc. Roy. Soc. (London) A191, 385 (1947)
B. I. Verkin, B. G. Lazarev, and N. S. Rudenko, Dokl. Akad. Nauk, SSSR 80, 45 (1951)
D. Shoenberg, Phil. Trans. A245, 1 (1952)
D. R. Gustafson, A. R. Mackintosh, and D. J. Zaffarano, Phys. Rev. 130, 1455 (1963)
G. B. Brandt and J. A. Rayne, Phys. Letters 15, 18 (1965)
A. E. Dixon and W. R. Datars, Solid State Commun. 3, 377 (1965)
J. M. Dishman and J. A. Rayne, Phys. Letters 20, 348 (1966)
G. B. Brandt and J. A. Rayne, Phys. Rev. 148, 644 (1966)
T. L. Loucks Phys. Rev. 139, A1333 (1965)
N. F. Mott and H. Jones, The Theory of Metals and Alloys (Dover Publications, Inc., New York, 1958), p. 165
H. Jones, The Theory of Brillouin Zones and Electronic States in Crystals (North-Holland Publishing Company, Amsterdam, 1960), p. 58
J. C. Slater, Quantum Theory of Molecules and Solids (McGraw-Hill Book Company, Inc., New York, 1965), Vol. II, p. 124
R. W. G. Wyckoff, Crystal Structures (Interscience Publishers, Inc., New York, 1963), Vol. I
Omitted endnote
J. Worster and N. H. March, Solid State Commun. 2, 245 (1964)
C. N. J. Wagner, H. Ocken, and M. L. Joshi, United States Atomic Energy Commission Report No. TID-20304, 1964 (unpublished)
D. Liberman, J. T. Waber, and Don T. Cromer, Phys. Rev. 137, A27 (1965)
T. L. Loucks, Phys. Rev. 143, 506 (1966)
J. R. Anderson and A. V. Gold, Phys. Rev. 139, A1459 (1965)
L. F. Mattheiss, Phys. Rev. 134, A970 (1964)
F. Herman and S. Skillman, Atomic Structure Calculations (Prentice-Hall, Inc., Englewood Cliffs, New Jersey, 1963)
E. G. Wilson and Stuart A. Rice, Phys. Rev. 145, 55 (1966)

[c1] A. B. Pippard, Proc. Roy. Soc. (London) A191, 385 (1947)

[c2] B. I. Verkin, B. G. Lazarev, and N. S. Rudenko, Dokl. Akad. Nauk, SSSR 80, 45 (1951)

[c3] D. Shoenberg, Phil. Trans. A245, 1 (1952)

[c4] D. R. Gustafson, A. R. Mackintosh, and D. J. Zaffarano, Phys. Rev. 130, 1455 (1963)

[c5] G. B. Brandt and J. A. Rayne, Phys. Letters 15, 18 (1965)

[c6] A. E. Dixon and W. R. Datars, Solid State Commun. 3, 377 (1965)

[c7] J. M. Dishman and J. A. Rayne, Phys. Letters 20, 348 (1966)

[c8] G. B. Brandt and J. A. Rayne, Phys. Rev. 148, 644 (1966)

[c9] T. L. Loucks Phys. Rev. 139, A1333 (1965)

[c10] N. F. Mott and H. Jones, The Theory of Metals and Alloys (Dover Publications, Inc., New York, 1958), p. 165

[c11] H. Jones, The Theory of Brillouin Zones and Electronic States in Crystals (North-Holland Publishing Company, Amsterdam, 1960), p. 58

[c12] J. C. Slater, Quantum Theory of Molecules and Solids (McGraw-Hill Book Company, Inc., New York, 1965), Vol. II, p. 124

[c13] R. W. G. Wyckoff, Crystal Structures (Interscience Publishers, Inc., New York, 1963), Vol. I

[c14] Omitted endnote

[c15] J. Worster and N. H. March, Solid State Commun. 2, 245 (1964)

[c16] C. N. J. Wagner, H. Ocken, and M. L. Joshi, United States Atomic Energy Commission Report No. TID-20304, 1964 (unpublished)

[c17] D. Liberman, J. T. Waber, and Don T. Cromer, Phys. Rev. 137, A27 (1965)

[c18] T. L. Loucks, Phys. Rev. 143, 506 (1966)

[c19] J. R. Anderson and A. V. Gold, Phys. Rev. 139, A1459 (1965)

[c20] L. F. Mattheiss, Phys. Rev. 134, A970 (1964)

[c21] F. Herman and S. Skillman, Atomic Structure Calculations (Prentice-Hall, Inc., Englewood Cliffs, New Jersey, 1963)

[c22] E. G. Wilson and Stuart A. Rice, Phys. Rev. 145, 55 (1966)

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Electronic Structure of Mercury

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