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Jorge
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Conditions & Limitations
You
are very welcome to freely download and use any of the information
contained
in this page. However, if any of this information is used for
publishing
scientific material either direct or indirectly, we require at least a
proper citation in the corresponding
publication
(that's not asking for too much, is it?).
Although you should
not hesitate to ask me any questions or doubts, I cannot guarantee,
however,
assitance on any problems you might have: compiling programs, setting
up
input files, etc, since this will in general depend on the workload
I'll
be suffering at the time. In any case, I'll try to improve the guides
and
examples with the help of your comments.
Extended Hückel Theory (EHT)
Parameters for some Elements and
Compounds
We introduce a set of EHT
parameters,
information about the fits, Band structures, etc., for many different
materials.
Most of these parameters provide Band Structures and/or Density of
States
which fit accurate or experimental results very nicely, and in some
cases,
their transferability properties have also been well tested.
green package
The green
package allows you
to
perform many types of calculations (electronic, magnetic, transport,
etc.),
always in the context of one-electron, Tight-Binding (LCAO)
Hamiltonians,
for almost any kind of system (clusters, slabs, bulk, semi-inifinite,
or
any combination of the previous...).
green_lapack.tar.gz:
This is no longer supported (you should already have installed machine
optimized LAPACK/BLAS
libraries).
green-samples.tar.gz
(last update; June 2008): Lots
of sample files and figures for
different
systems.
You should install the sample
files after green
has been succefully installed. Unzip
and untar it: tar -zxvf
green-samples.tar.gz
This will create the /Samples
directory.
The contents in this
directory are the following:
Green/Samples/
|-- UC/
Bulk or slabs systems solved by straight diagonalization of the Unit
Cell
Hamiltonian
|
|-- PDOS/
Atom projected Density of States for many elementary and compound
solids.
|
|-- EK/
Band structures for many elementary and compound solids.
|
|-- SK_data/
Data files containing 2-center Slater Koster TB parameters for varios
elemental
solids and compounds
|
|-- EK_SK/
Band structures for several systems calculated within the 2-center
Slater
Koster TB approach
|
|-- EK_siesta/ Band
structures for several systems calcualted with siesta.
|
|-- EK_data_siesta/
Band structure data files calculated with siesta and used for EHT fits.
|
|-- EK_data_SK/
Band structure data files calculated within the 2-center Slater Koster
TB approach and used for EHT fits.
|
|-- EK_data_GW/
Band structure data files calculated within the GW-approach and
used
for EHT fits.
|
\-- Fits/
EHT parametrizations via band structure and/or PDOS fits to ab-initio
calculations
for many systems.
|-- Bulk/
3D bulk system's using Green's functions:
|
|-- Q/
AO projected charges using the complex contour integrations.
|
|-- PDOS/
AO projected Density of States
|
|-- PDOS_k/
2D dispersion maps of DOS(E,k) along specific k-space directions
|
\-- FS/
Fermi Surfaces and Conductance k-maps
|-- Surfaces/
Surface (semi-infinite) systems using Green's functions
|
|-- Q_fits/
EHT parameters of surface layers after fitting charges using the
complex
contour integrations.
|
|-- PDOS_k/
2D dispersion maps of DOS(E,k) along specific k-space directions
projected
onto surface atoms or surface states.
|
\-- FS/
Fermi Surfaces projected onto surface atoms or surface states.
|-- Tips/
STM
tips modeled as surface (semi-infinite) systems consisting of an
isolated
cluster (apex) coupled to a semi-infinite bulk
|
|-- Figs/
jpg files for viewing the tip geometries
|
|-- Q_fits/
EHT parameters for the apex atoms of some tips after fitting charges
using
the complex contour integrations.
|
|-- PDOS/
Density of States projected on the apex atoms for all tips.
|
\-- Conductance/
T(E) curves for several tips probed by a Ag(111) surface electronically
flat.
\-- STM/
Simulation of STM/STS images for different samples and tips
|-- Ag2O/
STM image simulations (current mode) for the Ag(111)-p(4x4)+Ag_1.83O
surface
+ a Pt(100) tip.
|-- Ag_111/
STS calculation for resolving the surface state of Ag(111) with several
tips
|-- CuSi/
STM image simulation (topographic mode) for the Cu(110)-c(2x2)+Si
surface
+ a W(110)+5W tip
|-- Pd-O-CO/
STM topographic image for the Pd(111)-p(2x2)+O+CO surface probed with
an
Ir(111)+4Ir tip
\-- Pd-H2O/
STM topographic images of Water bilayers on Pd(111) in two
configurations,
up & down, using a Pt(111)+4Pt tip.
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