<i>Ab Initio</i> Inclusion of Electron-Hole Attraction: Application to X-Ray Absorption and Resonant Inelastic X-Ray Scattering

Eric L. Shirley

doi:10.1103/PhysRevLett.80.794

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Ab Initio Inclusion of Electron-Hole Attraction: Application to X-Ray Absorption and Resonant Inelastic X-Ray Scattering

Eric L. Shirley

Optical Technology Division, National Institute of Standards and Technology, Gaithersburg, Maryland 20899

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Phys. Rev. Lett. 80, 794 – Published 26 January, 1998

DOI: https://doi.org/10.1103/PhysRevLett.80.794

Abstract

This work demonstrates a numerically feasible, yet realistic, calculational method for incorporating electron-core-hole interactions (core-hole effects) in the Bethe-Salpeter equation in solids, without recourse to tight-binding or analogous basis-set approximations. The method includes ab initio treatments of separate electron and hole dynamics and electron-hole interactions. The method is used to treat x-ray absorption (XAS), resonant inelastic x-ray scattering (RIXS), and core-hold excitons. Materials studied include LiF, NaF, KF, graphite, diamond, and $h - BN$ .

References (21)

J. R. Chelikowsky and M. L. Cohen, Electronic Structure and Optical Properties of Semiconductors (Springer-Verlag, New York, 1988).
W. Hanke and L. J. Sham, Phys. Rev. Lett. 43, 387 (1979); Phys. Rev. B 21, 4656 (1980).
H. Ma et al., J. Appl. Phys. 73, 7422 (1993).
S. G. Louie, in Quantum Theory of Real Materials, J. R. Chelikowsky and S. G. Louie (Kluwer Academic Publishers, Boston, 1996), p. 83.
Z. H. Levine and S. G. Louie, Phys. Rev. B 25, 6310 (1982); M. S. Hybertsen and S. G. Louie, 37, 2733 (1988).
Such “expected fluorescence” must compete, however, with nonradiative decay channels, which could also be similarly enhanced by core-hole effects.
J. A. Carlisle et al., Phys. Rev. Lett. 76, 1762 (1996).
For results shown here, the only important correction was a $\sim 14 %$ stretch of the energy-band scale in graphite [X. Zhu and S. G. Louie (unpublished)]; all other results presented involve only conduction-band states whose relative energies are changed little by self-energy effects.
E. L. Shirley, Phys. Rev. B 54, 16 464 (1996).
E. A. Hudson et al., Phys. Rev. B 49, 3701 (1994).
R. Haensel, C. Kunz, and B. Sonntag, Phys. Rev. Lett. 19, 496 (1967).
J. A. Carlisle et al., Phys. Rev. Lett. 74, 1234 (1995).
P. A. Brühwiler et al., Phys. Rev. Lett. 74, 614 (1995); R. Ahuja et al., Phys. Rev. B 54, 14 396 (1996).
V. A. Fomichev, Fiz. Tverd. Tela (Leningrad) 13, 907 (1971) [Sov. Phys. Solid State 13, 754 (1971)]; V. A. Fomichev and M. A. Rumsh, J. Phys. Chem. Solids 29, 1015 (1968).
P. A. Brühwiler et al., Phys. Rev. Lett. 76, 1761 (1996).
P. Skytt et al., Phys. Rev. Lett. 77, 5035 (1996).
J. Y. Rhee and B. N. Harmon (private communication).
M. van Veenendaal and P. Carra, Phys. Rev. Lett. 78, 2839 (1997).
J. A. Carlisle et al. (unpublished).
K. A. Jackson and M. R. Pederson, Phys. Rev. Lett. 67, 2521 (1991); Y. Ma et al., 69, 2598 (1992); J. Nithianandam, 69, 3108 (1992); P. E. Batson, 70, 1822 (1993); F. Mauri and R. Car, 75, 3166 (1995).
J. J. Jia et al., Phys. Rev. Lett. 76, 4054 (1996).

[c1] J. R. Chelikowsky and M. L. Cohen, Electronic Structure and Optical Properties of Semiconductors (Springer-Verlag, New York, 1988).

[c2] W. Hanke and L. J. Sham, Phys. Rev. Lett. 43, 387 (1979); Phys. Rev. B 21, 4656 (1980).

[c3] H. Ma et al., J. Appl. Phys. 73, 7422 (1993).

[c4] S. G. Louie, in Quantum Theory of Real Materials, J. R. Chelikowsky and S. G. Louie (Kluwer Academic Publishers, Boston, 1996), p. 83.

[c5] Z. H. Levine and S. G. Louie, Phys. Rev. B 25, 6310 (1982); M. S. Hybertsen and S. G. Louie, 37, 2733 (1988).

[c6] Such “expected fluorescence” must compete, however, with nonradiative decay channels, which could also be similarly enhanced by core-hole effects.

[c7] J. A. Carlisle et al., Phys. Rev. Lett. 76, 1762 (1996).

[c8] For results shown here, the only important correction was a $\sim 14 %$ stretch of the energy-band scale in graphite [X. Zhu and S. G. Louie (unpublished)]; all other results presented involve only conduction-band states whose relative energies are changed little by self-energy effects.

[c9] E. L. Shirley, Phys. Rev. B 54, 16 464 (1996).

[c10] E. A. Hudson et al., Phys. Rev. B 49, 3701 (1994).

[c11] R. Haensel, C. Kunz, and B. Sonntag, Phys. Rev. Lett. 19, 496 (1967).

[c12] J. A. Carlisle et al., Phys. Rev. Lett. 74, 1234 (1995).

[c13] P. A. Brühwiler et al., Phys. Rev. Lett. 74, 614 (1995); R. Ahuja et al., Phys. Rev. B 54, 14 396 (1996).

[c14] V. A. Fomichev, Fiz. Tverd. Tela (Leningrad) 13, 907 (1971) [Sov. Phys. Solid State 13, 754 (1971)]; V. A. Fomichev and M. A. Rumsh, J. Phys. Chem. Solids 29, 1015 (1968).

[c15] P. A. Brühwiler et al., Phys. Rev. Lett. 76, 1761 (1996).

[c16] P. Skytt et al., Phys. Rev. Lett. 77, 5035 (1996).

[c17] J. Y. Rhee and B. N. Harmon (private communication).

[c18] M. van Veenendaal and P. Carra, Phys. Rev. Lett. 78, 2839 (1997).

[c19] J. A. Carlisle et al. (unpublished).

[c20] K. A. Jackson and M. R. Pederson, Phys. Rev. Lett. 67, 2521 (1991); Y. Ma et al., 69, 2598 (1992); J. Nithianandam, 69, 3108 (1992); P. E. Batson, 70, 1822 (1993); F. Mauri and R. Car, 75, 3166 (1995).

[c21] J. J. Jia et al., Phys. Rev. Lett. 76, 4054 (1996).

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Ab Initio Inclusion of Electron-Hole Attraction: Application to X-Ray Absorption and Resonant Inelastic X-Ray Scattering

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