Hi, I am new to doped code. My project involves calculating the formation energy of Si-doped B4C, and I was wondering whether it is possible to specify the Si concentration, e.g., 1.5 atomic percent (at.%), using this code?
Hi @Huan_Wang
It depends in which way you mean. If you mean in the thermodynamic modelling (rather than e.g. in the defect supercell calculation itself), then yes this can be achieved using the fixed_defects input to FermiSolver (with the py-sc-fermi backend). See Advanced Defect/Carrier Concentration Analysis — doped and doped.thermodynamics module — doped for reference.