Quasiparticle self-consistent GW calculation of the work functions of Al(111), Al(100), and Al(110)

被引：11

作者：

Faleev, Sergey V. ^{[1
]}

Mryasov, Oleg N. ^{[1
]}

Mattsson, Thomas R. ^{[2
]}

机构：

[1] Univ Alabama, MINT Ctr, Tuscaloosa, AL 35487 USA

[2] Sandia Natl Labs, HEDP Theory, Albuquerque, NM 87185 USA

来源：

PHYSICAL REVIEW B | 2010年 / 81卷 / 20期

基金：

美国能源部;

关键词：

SURFACE-STATES; ELECTRON-GAS; ALUMINUM; METALS;

D O I：

10.1103/PhysRevB.81.205436

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Modifications to the quasiparticle self-consistent GW (QSGW) method needed to correctly describe metal/vacuum interfaces and other systems having extended regions with small electron density are identified and implemented. The method's accuracy is investigated by calculating work functions for the Al(111), Al(100), and Al(110) surfaces. We find that the results for work function do not depend on the density functional theory functional employed to calculate the starting Hamiltonian and that QSGW yield results in quantitative agreement with data from ultrahigh vacuum experiments.

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页数：7

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