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Quantum mechanical image potential theory
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DOI：10.1103/PhysRevB.66.205103.png)
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Abstract
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We present a quantum-mechanical image-potential theory by determining analytically the Kohn-Sham (KS) exchange-correlation potential v(xc)(z) in the classically forbidden region of the metal-vacuum interface. The asymptotic structure of the image potential is determined to be -(alpha(KS,x)+1/4)/z, where alpha(KS,x) depends upon the Fermi energy and barrier height of the metal. The structure is obtained from exact expressions derived for v(xc)(r) in the asymptotic region in terms of the electron self-energy. The KS exchange potential is determined as v(x)(z)similar to-alpha(KS,x)/z, thereby confirming previous work. The correlation part of the self-energy employed is that of the plasmon-pole approximation, and leads to the KS correlation potential v(c)(z)similar to-1/(4z). The quantum image potential derived therefore, differs from the commonly accepted classical form of -1/(4z). The import of this result to both the theory of image states and the density-functional theory is also discussed.
Keywords:
ANALYTICAL ASYMPTOTIC STRUCTURE
WEIGHTED-DENSITY APPROXIMATION
KOHN-SHAM EXCHANGE
METAL-SURFACES
INVERSE PHOTOEMISSION
2-PHOTON PHOTOEMISSION
CHARGE-DENSITY
WORK FUNCTION
STATES
ELECTRON
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