Metal surface energy: Persistent cancellation of short-range correlation effects beyond the random phase approximation

被引:42
作者
Pitarke, JM
Perdew, JP
机构
[1] Euskal Herriko Unibertsitatea, Zientzi Fak, E-48080 Bilbao, Spain
[2] UPV, EHU, CSIC, Ctr Mixto, Donostia San Sebastian, Spain
[3] UPV, EHU, CSIC, DIPC, Donostia San Sebastian, Spain
[4] Tulane Univ, Dept Phys, New Orleans, LA 70118 USA
[5] Tulane Univ, Quantum Theory Grp, New Orleans, LA 70118 USA
来源
PHYSICAL REVIEW B | 2003年 / 67卷 / 04期
关键词
D O I
10.1103/PhysRevB.67.045101
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
The role that nonlocal short-range correlation plays at metal surfaces is investigated by analyzing the correlation surface-energy into contributions from dynamical density fluctuations of various two-dimensional wave vectors. Although short-range correlation is known to yield considerable correction to the ground-state energy of both uniform and nonuniform systems, short-range correlation effects on intermediate and short-wavelength contributions to the surface formation energy are found to compensate one another. As a result, our calculated surface energies, which are based on a nonlocal exchange-correlation kernel that provides accurate total energies of a uniform electron gas, are found to be very close to those obtained in the random-phase approximation, and support the conclusion that the error introduced by the local-density approximation is small.
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页数:5
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