Screening in two dimensions:: GW calculations for surfaces and thin films using the repeated-slab approach

被引:71
作者
Freysoldt, Christoph [1 ]
Eggert, Philipp [1 ]
Rinke, Patrick [1 ]
Schindlmayr, Arno [1 ,2 ,3 ]
Scheffler, Matthias [1 ]
机构
[1] Max Planck Gesell, Fritz Haber Inst, D-14195 Berlin, Germany
[2] Forschungszentrum, Inst Festkorperforsch, D-52425 Julich, Germany
[3] Univ Gesamthsch Paderborn, Dept Phys, D-33095 Paderborn, Germany
来源
PHYSICAL REVIEW B | 2008年 / 77卷 / 23期
关键词
D O I
10.1103/PhysRevB.77.235428
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
In the context of photoelectron spectroscopy, the GW approach has developed into the method of choice for computing excitation spectra of weakly correlated bulk systems and their surfaces. To employ the established computational schemes that have been developed for three-dimensional crystals, two-dimensional systems are typically treated in the repeated-slab approach. In this work we critically examine this approach and identify three important aspects for which the treatment of long-range screening in two dimensions differs from the bulk: (1) anisotropy of the macroscopic screening, (2) k-point sampling parallel to the surface, (3) periodic repetition and slab-slab interaction. For prototypical semiconductor (silicon) and ionic (NaCl) thin films we quantify the individual contributions of points (1) to (3) and develop robust and efficient correction schemes derived from the classic theory of dielectric screening.
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页数:11
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共 41 条
[1]  
Aulbur WG, 2000, SOLID STATE PHYS, V54, P1
[2]   First-principles approach to the electronic structure of strongly correlated systems:: Combining the GW approximation and dynamical mean-field theory -: art. no. 086402 [J].
Biermann, S ;
Aryasetiawan, F ;
Georges, A .
PHYSICAL REVIEW LETTERS, 2003, 90 (08) :4
[3]   Effect of self-consistency on quasiparticles in solids [J].
Bruneval, Fabien ;
Vast, Nathalie ;
Reining, Lucia .
PHYSICAL REVIEW B, 2006, 74 (04)
[4]   Comment on "Band-Gap problem in semiconductors revisited:: Effects of core states and many-body self-consistency" -: art. no. 249701 [J].
Delaney, K ;
García-González, P ;
Rubio, A ;
Rinke, P ;
Godby, RW .
PHYSICAL REVIEW LETTERS, 2004, 93 (24) :249701-1
[5]   Dimensionality-dependent self-energy corrections and exchange-correlation potential in semiconductor nanostructures [J].
Delerue, C ;
Allan, G ;
Lannoo, M .
PHYSICAL REVIEW LETTERS, 2003, 90 (07) :4-076803
[6]   All-electron self-consistent GW approximation:: Application to Si, MnO, and NiO -: art. no. 126406 [J].
Faleev, SV ;
van Schilfgaarde, M ;
Kotani, T .
PHYSICAL REVIEW LETTERS, 2004, 93 (12) :126406-1
[7]   Image resonance in the many-body density of states at a metal surface [J].
Fratesi, G ;
Brivio, GP ;
Rinke, P ;
Godby, RW .
PHYSICAL REVIEW B, 2003, 68 (19)
[8]   Many-body method for infinite nonperiodic systems [J].
Fratesi, G ;
Brivio, GP ;
Molinari, LG .
PHYSICAL REVIEW B, 2004, 69 (24) :245113-1
[9]   Dielectric anisotropy in the GW space-time method [J].
Freysoldt, Christoph ;
Eggert, Philipp ;
Rinke, Patrick ;
Schindlmayr, Arno ;
Godby, R. W. ;
Scheffler, Matthias .
COMPUTER PHYSICS COMMUNICATIONS, 2007, 176 (01) :1-13
[10]   Elimination of the linearization error in GW calculations based on the linearized augmented-plane-wave method [J].
Friedrich, Christoph ;
Schindlmayr, Arno ;
Bluegel, Stefan ;
Kotani, Takao .
PHYSICAL REVIEW B, 2006, 74 (04)