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
收藏
页码：354 / 360
页数：7
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