[DFTB-Plus-User] Hafnia DFTB+ Parameters

[Krishnakumar Bhattaram]

Dear DFTB+,

My team has been working on simulations for a ferroelectric heterostructure
composed of amorphous hafnia, silica, and polycrystalline silicon. I noted
that Franke et. al.
<https://journals.aps.org/prb/pdf/10.1103/PhysRevB.98.075207> in their work
"Density functional based tight-binding parametrization of hafnium oxide:
Simulations of amorphous structures" conducted parameterization for the
hafnia structure. However, I was unable to locate these parameters on the DFTB
Slater-Koster file website <https://dftb.org/parameters/download>. I wanted
to inquire if these files had been made available to the DFTB+ community,
or if there was a means to acquire them?

Furthermore, as this study only considered Hf-Hf and Hf-O interactions, I
was curious as to whether there was a procedure to
approximate Slater-Koster parameters for the Hf-Si interaction terms from
the given interaction files. Simpler tight-binding approaches have employed
crude approximation methods such as averaging of interaction or on-site
terms (Yaohua Tan: Tight binding parameterization from ab-initio
calculations and its application). As an alternative to conducting
parameterization from physical data, information on any such approximate
procedures in literature for DFTB+ would be greatly appreciated.

Thank you for your help,
Krishnakumar Bhattaram
Research Student
UC Berkeley
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