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README
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(c) 2017, Helio A Duarte, Universidade Federal de Minas Gerais
All rights reserved
This work is licensed under the Creative Commons Attribution-ShareAlike 4.0
International License. To view a copy of this license, consult the LICENSE file
or visit http://creativecommons.org/licenses/by-sa/4.0/ .
NOTE: The rights holder(s) for this work explicitly require that the attribution
conditions of this license are enforced. Use in part or in whole of this data is
permitted only under the condition that the scientific background of the
Licensed Material will be CITED IN ANY PUBLICATIONS ARISING FROM ITS USE. The
required references are specified in this file and must be included in resulting works.
#########################################################################
# #
# Semi-relativistic, self-consistent charge Slater-Koster tables for #
# density-functional based tight-binding (DFTB) for materials science #
# simulations." GPQIT, UNIVERSIDADE FEDERAL DE MINAS GERAIS, 2009-2013 #
# #
# Maicon P. Lourenco ([email protected], [email protected]) #
# Augusto F. Oliveira ([email protected]) #
# Helio A. Duarte ([email protected], [email protected]) #
# #
#########################################################################
Required references
-------------------
Complete set:
[1]
J. Frenzel, A. F. Oliveira N. Jardillier, T.Heine & G Seifert
"Semi-relativistic, self-consistent charge Slater-Koster tables for
density-functional based tight-binding (DFTB) for materials
science simulations." TU-Dresden 2004-2009.
Mg-O-Si-H:
[2]
Lourenco, M. P.; de Oliveira, C.; Oliveira, A. F.; Guimarães, L.;
Duarte, H. A.; Structural, Electronic, and Mechanical Properties
of Single-Walled Chrysotile Nanotube Models.
Phys. Chem. C, 2012, 116 (17). DOI: 10.1021/jp301048p
Guimaraes, L., Enyashin, A. N., Frenzel, J., Heine, T., Duarte, H. A.
& Seifert, G., "Imogolite Nanotubes: Stability, electronic and
mechanical properties", Nano, 2007, 1, 362-368.
http://dx.doi.org/10.1021/nn700184k
Details of the atomic calculations:
-----------------------------------
DFT, semi-relativistic, V_xc=Ceperly-Alder, potential super-position,
STO basis-functions with 5 values for xi and i=0,1,2,3
(Seifert,Phys.Chem.A,111(26),5609-5613,2007)
additional harmonic potential (r/r0)^n0 with n0=2 and r0(H)=1.3,
r0(O)=2.7, r0(Mg)=5.1 and r0(Si)=4.2 for s,p functions
and r0(Si)=2.1 for d-functions (r0 in atomic units).
Repulsive potentials are fitted to work with the following systems:
------------------------------------------------------------------
1) Mg-O-Si-H (Ref. [2])
Chrysotile nanotubes