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Equilibrium structure and properties of metallic sodium calculated from first principles by the pseudopotential method

Abstract

The form factor, characteristic function, total energy, interatomic pair potential, and electron and phonon spectra of metallic Na are calculated from first principles by the pseudopotential method, taking exchange-correlation effects, orthogonalizational holes, and energy shifts of the internal levels into account. Good agreement is obtained between these values calculated in the second order of perturbation theory and experimental values.

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Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 8, pp. 39–46, August, 1979.

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Smirnov, V.A., Podkorytov, S.I., Kiselev, Y.V. et al. Equilibrium structure and properties of metallic sodium calculated from first principles by the pseudopotential method. Soviet Physics Journal 22, 839–845 (1979). https://doi.org/10.1007/BF00889669

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Keywords

  • Sodium
  • Total Energy
  • Form Factor
  • Perturbation Theory
  • Characteristic Function