The electrostatic surface term: (I) Periodic systems

Journal of Chemical Physics

Volumn 126, Issue 12, 2007, Pages

  Herce, Henry David ^a   Garcia, Angel Enrique ^a   Darden, Thomas ^b  

^a RENSSELAER POLYTECHNIC INSTITUTE   (United States)

^b NATIONAL INSTITUTE OF ENVIRONMENTAL HEALTH SCIENCES   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTROSTATIC SURFACE CONTRIBUTIONS;

BOUNDARY CONDITIONS; CHARGE DISTRIBUTION; ELECTRIC FIELDS; SURFACE PHENOMENA; TIME VARYING SYSTEMS;

ELECTROSTATICS;

ELECTRICITY; REVIEW;

ELECTROSTATICS;

EID: 34047092896     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2714527     Document Type: Article

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38. We must emphasize that this is just a convenient way to derive the contribution to the pressure produced by the extrinsic term. It is important to keep in mind that the origin of the extrinsic term can be thought of as the charges that have to be removed to make the system finite and not the actual induced charges on the surface of the crystal. The electric field produced by these nonphysical charges can be equivalently treated as produced by nonphysical charges induced by the dipole moment of the unit cell on the surface of the crystal if the charge distribution is neutral.