[Wien] Constructing supecells for mixed valencies metal ions

[GHOSH Suddhasattwa]

Hello Wien2k users, 

 

Consider a solid solution of KCl-CeCl3 system. KCl is fcc (Fm3m_225) whereas
CeCl3 is hexagonal (P63/m_176). In CeCl3, Ce occupies (1/3,2/3,1/4) and Cl
occupies (0.3866, 0.085,1/4). In KCl, K occupies (0,0,0) and Cl occupies
(1/2,1/2,1/2). 

 

Now, we envisage a solid solution of KCl-CeCl3 with x(KCl)=0.75, how can we
make a supercell of this system for this composition. What should be the
starting point for generating such supercells, in general where the cations
have different valencies. 

 

I thought of the following 

1.      Generate a P lattice with the lattice parameters of either KCl or
CeCl3. 

2.      Put Cl at (1/2,1/2,1/2) and (0.3866,0.085,1/4)

3.      Put K at (0,0,0) and Ce at (1/3,2/3,1/4)

4.      Generate a 64-atom supercell 

5.      Change the composition based on requirements by either replacing K
by Ce and/or Ce by K. 

6.      Go ahead with Wien2k init_lapw,  min_lapw .

 

Is the procedure ok? 

 

 

Thanks 

 

Suddhasattwa Ghosh

 

 




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