Density-functional based tight-binding modelling of ZnO structures

被引：5

作者：

Fisker, Christian ^{[1
]}

Pedersen, Thomas G. ^{[1
]}

机构：

[1] Aalborg Univ, Dept Phys & Nanotechnol, DK-9220 Aalborg, Denmark

来源：

PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS | 2009年 / 246卷 / 02期

关键词：

1ST-PRINCIPLES; SIMULATIONS;

D O I：

10.1002/pssb.200844370

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

A self-consistent charge density-functional based tight-binding (SCC-DFTB) parametrisation for structural optimization and electronic properties of zinc oxide is presented. Repulsive potentials are obtained from the ZnO wurzite geometry and a thin nanowire and applied to the bulk rock salt phase, a (0001) oriented slab and nanowires of different sizes. The parametrisation is shown to reproduce geometries in agreement with DFT calculations. A different set of parameters is generated for electronic calculations giving bank structures with a bulk bank gap of 3.3 eV and a strong split-off of the d-bands in agreement with experiments.(C) 2009 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim

引用

页码：354 / 360

页数：7

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