Convergence of quasiparticle band structures of Si and Ge nanowires in the GW approximation and the validity of scissor shifts

H. Peelaers; B. Partoens; M. Giantomassi; T. Rangel; E. Goossens; G.-M. Rignanese; X. Gonze; F. M. Peeters

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Convergence of quasiparticle band structures of Si and Ge nanowires in the GW approximation and the validity of scissor shifts

机译：GW近似中Si和Ge纳米线的准粒子能带结构的收敛性和剪位移的有效性

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Starting from fully converged density-functional theory calculations, the quasiparticle corrections are calculated for different sized Si and Ge nanowires using the GW approximation. The effectiveness of recently developed techniques in speeding up the convergence of the quasiparticle calculations is demonstrated. The complete quasiparticle band structures are also obtained using an interpolation technique based on maximallylocalized Wannier functions. From the quasiparticle results, we assess the correctness of the commonly applied scissor-shift correction. Dispersion changes are observed, which are also reflected in changes in the effective band masses calculated taking into account quasiparticle corrections.

机译：从完全收敛的密度泛函理论计算开始，使用GW近似法针对不同尺寸的Si和Ge纳米线计算了准粒子校正。证明了最近开发的技术在加速准粒子计算收敛方面的有效性。使用基于最大定位的Wannier函数的插值技术还可以获得完整的准粒子能带结构。从准粒子结果，我们评估了常用的剪位移校正的正确性。观察到色散变化，这也反映在考虑准粒子校正而计算出的有效带质量的变化中。

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来源
《Physical review》 |2011年第4期|p.045306.1-045306.6|共6页
作者
H. Peelaers; B. Partoens; M. Giantomassi; T. Rangel; E. Goossens; G.-M. Rignanese; X. Gonze; F. M. Peeters;
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作者单位

Universiteit Antwerpen, Departement Fysica, Groenenborgerlaan 171, B-2020 Antwerpen, Belgium;

Universite Catholique de Louvain, Institute of Condensed Matter and Nanosciences,Place Croix du Sud 1 bte 3, B-1348 Louvain-la Neuve, Belgium;

Universite Catholique de Louvain, Institute of Condensed Matter and Nanosciences,Place Croix du Sud 1 bte 3, B-1348 Louvain-la Neuve, Belgium;

Universite Catholique de Louvain, Institute of Condensed Matter and Nanosciences,Place Croix du Sud 1 bte 3, B-1348 Louvain-la Neuve, Belgium;

Universite Catholique de Louvain, Institute of Condensed Matter and Nanosciences,Place Croix du Sud 1 bte 3, B-1348 Louvain-la Neuve, Belgium;

Universite Catholique de Louvain, Institute of Condensed Matter and Nanosciences,Place Croix du Sud 1 bte 3, B-1348 Louvain-la Neuve, Belgium;

Universite Catholique de Louvain, Institute of Condensed Matter and Nanosciences,Place Croix du Sud 1 bte 3, B-1348 Louvain-la Neuve, Belgium;

Universite Catholique de Louvain, Institute of Condensed Matter and Nanosciences,Place Croix du Sud 1 bte 3, B-1348 Louvain-la Neuve, Belgium;

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quantum wires; excited states: methodology; exchange, correlation, dielectric and magnetic response functions, plasmons;

机译：量子线;激发态：方法;交换;相关;介电和磁响应函数;等离激元;

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Convergence of quasiparticle band structures of Si and Ge nanowires in the GW approximation and the validity of scissor shifts

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