for some elements and compounds
Most common (but NOT ALL) available parameters contained in file: huckel.data.save (Last update: July 2004)
Although many elemental solids and a few compound materials are listed in these data files, the list is by no means complete. The optimized EHT parameters have been obtained from fits to the respective bulk band structures. However, this does not guarantee the transferability of the parameters to different chemical environments (eventhough, is some cases this issue has been succesfully tested). Hence, one might need to modify these parameters in order to better describe essential electronic features such as the Density of States (DOS) or the wave-function decays. To this end, green allows to "touch" these Hückel parameters in order to improve the electronic description, although a reference calculation is always required against which the Hückel derived results can be compared (see Q_fit and EK/PDOS_fit). In any case, you may use this Hückel data base at your own risk.
When clicking into any of the active boxes in the Periodic Table below, you will find a list of files regarding different types of calculations performed for the selected element.
He Li Be
B C N O F Ne Na Mg
Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe Cs Ba La Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn
Go to green guide
Go Back Home