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
相关论文
共 50 条
  • [21] Range separated functionals in the density functional based tight-binding method: Formalism
    Niehaus, Thomas A.
    Della Sala, Fabio
    PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 2012, 249 (02): : 237 - 244
  • [22] Ewald summation on a helix: A route to self-consistent charge density-functional based tight-binding objective molecular dynamics
    Nikiforov, I.
    Hourahine, B.
    Aradi, B.
    Frauenheim, Th.
    Dumitrica, T.
    JOURNAL OF CHEMICAL PHYSICS, 2013, 139 (09)
  • [23] Extensions of the Time-Dependent Density Functional Based Tight-Binding Approach
    Dominguez, A.
    Aradi, B.
    Frauenheim, T.
    Lutsker, V.
    Niehaus, T. A.
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2013, 9 (11) : 4901 - 4914
  • [24] The structure of 1,3-butadiene clusters Benchmarking the density-functional based tight-binding method and finite temperature properties
    Douady, J.
    Simon, A.
    Rapacioli, M.
    Calvo, F.
    Yurtsever, E.
    Tekin, A.
    THEORETICAL CHEMISTRY ACCOUNTS, 2021, 140 (04)
  • [25] Performance of Density-Functional Tight-Binding Models in Describing Hydrogen-Bonded Anionic-Water Clusters
    Jahangiri, Soran
    Cai, Lemin
    Peslherbe, Gilles H.
    JOURNAL OF COMPUTATIONAL CHEMISTRY, 2014, 35 (23) : 1707 - 1715
  • [26] Delocalization errors in a hubbard-like model: Consequences for density-functional tight-binding calculations of molecular systems
    Lundberg, Marcus
    Nishimoto, Yoshio
    Irle, Stephan
    INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2012, 112 (06) : 1701 - 1711
  • [27] Origin of Chemical Order in a-SixCyHz: Density-Functional Tight-Binding Molecular Dynamics and Statistical Thermodynamics Calculations
    Kuwahara, Takuya
    Ito, Hiroshi
    Kawaguchi, Kentaro
    Higuchi, Yuji
    Ozawa, Nobuki
    Kubo, Momoji
    JOURNAL OF PHYSICAL CHEMISTRY C, 2016, 120 (05) : 2615 - 2627
  • [28] Water clusters to nanodrops: a tight-binding density functional study
    Miro, Pere
    Cramer, Christopher J.
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2013, 15 (06) : 1837 - 1843
  • [29] Lagrangian formulation with dissipation of Born-Oppenheimer molecular dynamics using the density-functional tight-binding method
    Zheng, Guishan
    Niklasson, Anders M. N.
    Karplus, Martin
    JOURNAL OF CHEMICAL PHYSICS, 2011, 135 (04)
  • [30] Automatized Parameterization of the Density-functional Tight-binding Method. II. Two-center Integrals
    Witek, Henryk A.
    Chou, Chien-Pin
    Mazur, Grzegorz
    Nishimura, Yoshifumi
    Irle, Stephan
    Aradi, Balint
    Frauenheim, Thomas
    Morokuma, Keiji
    JOURNAL OF THE CHINESE CHEMICAL SOCIETY, 2016, 63 (01) : 57 - 68
12345