The Kohn-Sham equations were solved using the generalized-gradient XC-functional approximation proposed by Perdew and Wang (GGA-PW91)\cite{perdew86,perdew92}.
The electron-ion interaction is described by norm-conserving ultra-soft pseudopotentials\cite{hamann79} as implemented in VASP\cite{vanderbilt90}.
Throughout this work, an energy cut-off of \unit[300]{eV} was used to expand the wave functions into the plane-wave basis.
The Kohn-Sham equations were solved using the generalized-gradient XC-functional approximation proposed by Perdew and Wang (GGA-PW91)\cite{perdew86,perdew92}.
The electron-ion interaction is described by norm-conserving ultra-soft pseudopotentials\cite{hamann79} as implemented in VASP\cite{vanderbilt90}.
Throughout this work, an energy cut-off of \unit[300]{eV} was used to expand the wave functions into the plane-wave basis.