Occupied quasiparticle bandwidth of potassium

Journal Article · Thu Sep 15 04:00:00 EDT 1988 · Phys. Rev. B: Condens. Matter; (United States)

DOI:https://doi.org/10.1103/PhysRevB.38.5976· OSTI ID:6844790

Surh, M P; Northrup, J E; Louie, S G

The quasiparticle energies and occupied bandwidth of potassium are calculated with a first-principles self-energy approach. The valence-electron self-energy operator is obtained in the GW approximation, evaluating the self-energy to first order in the screened Coulomb interaction W and the single-particle Green function G. Vertex corrections are not included in this approach. We treat the electron-ion interaction with the ab initio pseudopotential scheme. The static dielectric screening matrix which includes the effects of exchange and correlation is obtained as a ground-state quantity from a local-density (LDA) calculation, and is extended to finite frequencies by a generalized plasmon-pole model. The electron Green function is obtained in the quasiparticle approximation by use of the self-consistent quasiparticle energies. We find that the calculated occupied bandwidth is reduced from a LDA Kohn-Sham value of 2.27 eV to 1.58 +- 0.1 eV. This result is consistent with existing soft-x-ray emission data. It is also in agreement with a recent photoemission experiment.

• Research Organization: Department of Physics, University of California, and Materials and Chemical Sciences Division, Lawrence Berkeley Laboratory, Berkeley, California 94720
• OSTI ID: 6844790
• Journal Information: Phys. Rev. B: Condens. Matter; (United States), Journal Name: Phys. Rev. B: Condens. Matter; (United States) Vol. 38:9; ISSN PRBMD
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360204* -- Ceramics
Cermets
& Refractories-- Physical Properties
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BAND THEORY
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POTASSIUM
QUASI PARTICLES
SELF-ENERGY