K-doping of NaCl structure

We will study the doping (or alloying) of the NaCl compound with 25, 50 and 75 percentages.

The crystal structure of undoped NaCl compound is as follows:


Undoped-NaCl   

NaCl                                       
F   LATTICE,NONEQUIV.ATOMS:  2 225_Fm-3m                    
MODE OF CALC=RELA unit=bohr
 10.215864 10.215864 10.215864 90.000000 90.000000 90.000000
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT= 8
Na         NPT=  781  R0=0.00010000 RMT=    2.5000   Z: 11.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM   2: X=0.00000000 Y=0.00000000 Z=0.50000000
          MULT= 1          ISPLIT= 8
Cl         NPT=  781  R0=0.00010000 RMT=    2.5000   Z: 17.0
LOCAL ROT MATRIX:    0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
   0      NUMBER OF SYMMETRY OPERATIONS

If we want to dope the NaCl compound we need to do supercell : 1x1x1 P to get the following structure:

${\displaystyle \%}$K-doped-NaCl                                                                   
P   LATTICE,NONEQUIV. ATOMS  8    
MODE OF CALC=RELA unit=bohr
 10.215864 10.215864 10.215864 90.000000 90.000000 90.000000
ATOM   1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT= 8
Na         NPT=  781  R0=0.00010000 RMT=    2.5000   Z: 11.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM   2: X=0.50000000 Y=0.50000000 Z=0.00000000
          MULT= 1          ISPLIT= 8
Na         NPT=  781  R0=0.00010000 RMT=    2.5000   Z: 11.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM   3: X=0.50000000 Y=0.00000000 Z=0.50000000
          MULT= 1          ISPLIT= 8
Na         NPT=  781  R0=0.00010000 RMT=    2.5000   Z: 11.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM   4: X=0.00000000 Y=0.50000000 Z=0.50000000
          MULT= 1          ISPLIT= 8
Na         NPT=  781  R0=0.00010000 RMT=    2.5000   Z: 11.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM   5: X=0.00000000 Y=0.00000000 Z=0.50000000
          MULT= 1          ISPLIT= 8
Cl         NPT=  781  R0=0.00010000 RMT=    2.5000   Z: 17.0
LOCAL ROT MATRIX:    0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
ATOM   6: X=0.50000000 Y=0.50000000 Z=0.50000000
          MULT= 1          ISPLIT= 8
Cl         NPT=  781  R0=0.00010000 RMT=    2.5000   Z: 17.0
LOCAL ROT MATRIX:    0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
ATOM   7: X=0.50000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT= 8
Cl         NPT=  781  R0=0.00010000 RMT=    2.5000   Z: 17.0
LOCAL ROT MATRIX:    0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
ATOM   8: X=0.00000000 Y=0.50000000 Z=0.00000000
          MULT= 1          ISPLIT= 8
Cl         NPT=  781  R0=0.00010000 RMT=    2.5000   Z: 17.0
LOCAL ROT MATRIX:    0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
   0      NUMBER OF SYMMETRY OPERATIONS


K-doped with 25 ${\displaystyle \%}$ 


We will replace one atome of Na or Cl with one atom of K to get the following structure:

K-doped-NaCl                                               
P   LATTICE,NONEQUIV.ATOMS:  8                              
MODE OF CALC=RELA unit=bohr
 10.215864 10.215864 10.215864 90.000000 90.000000 90.000000
ATOM   1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT= 8
K          NPT=  781  R0=0.00005000 RMT=    2.5000   Z: 19.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM   2: X=0.50000000 Y=0.50000000 Z=0.00000000
          MULT= 1          ISPLIT= 8
Na         NPT=  781  R0=0.00010000 RMT=    2.5000   Z: 11.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM   3: X=0.50000000 Y=0.00000000 Z=0.50000000
          MULT= 1          ISPLIT= 8
Na         NPT=  781  R0=0.00010000 RMT=    2.5000   Z: 11.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM   4: X=0.00000000 Y=0.50000000 Z=0.50000000
          MULT= 1          ISPLIT= 8
Na         NPT=  781  R0=0.00010000 RMT=    2.5000   Z: 11.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM   5: X=0.00000000 Y=0.00000000 Z=0.50000000
          MULT= 1          ISPLIT= 8
Cl         NPT=  781  R0=0.00010000 RMT=    2.5000   Z: 17.0
LOCAL ROT MATRIX:    0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
ATOM   6: X=0.50000000 Y=0.50000000 Z=0.50000000
          MULT= 1          ISPLIT= 8
Cl         NPT=  781  R0=0.00010000 RMT=    2.5000   Z: 17.0
LOCAL ROT MATRIX:    0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
ATOM   7: X=0.50000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT= 8
Cl         NPT=  781  R0=0.00010000 RMT=    2.5000   Z: 17.0
LOCAL ROT MATRIX:    0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
ATOM   8: X=0.00000000 Y=0.50000000 Z=0.00000000
          MULT= 1          ISPLIT= 8
Cl         NPT=  781  R0=0.00010000 RMT=    2.5000   Z: 17.0
LOCAL ROT MATRIX:    0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
   0      NUMBER OF SYMMETRY OPERATIONS

K-doped with 50


K-doped-NaCl                                               
P   LATTICE,NONEQUIV.ATOMS:  8                              
MODE OF CALC=RELA unit=bohr
 10.215864 10.215864 10.215864 90.000000 90.000000 90.000000
ATOM   1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT= 8
K          NPT=  781  R0=0.00005000 RMT=    2.5000   Z: 19.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM   2: X=0.50000000 Y=0.50000000 Z=0.00000000
          MULT= 1          ISPLIT= 8
K          NPT=  781  R0=0.00005000 RMT=    2.5000   Z: 19.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM   3: X=0.50000000 Y=0.00000000 Z=0.50000000
          MULT= 1          ISPLIT= 8
Na         NPT=  781  R0=0.00010000 RMT=    2.5000   Z: 11.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM   4: X=0.00000000 Y=0.50000000 Z=0.50000000
          MULT= 1          ISPLIT= 8
Na         NPT=  781  R0=0.00010000 RMT=    2.5000   Z: 11.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM   5: X=0.00000000 Y=0.00000000 Z=0.50000000
          MULT= 1          ISPLIT= 8
Cl         NPT=  781  R0=0.00010000 RMT=    2.5000   Z: 17.0
LOCAL ROT MATRIX:    0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
ATOM   6: X=0.50000000 Y=0.50000000 Z=0.50000000
          MULT= 1          ISPLIT= 8
Cl         NPT=  781  R0=0.00010000 RMT=    2.5000   Z: 17.0
LOCAL ROT MATRIX:    0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
ATOM   7: X=0.50000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT= 8
Cl         NPT=  781  R0=0.00010000 RMT=    2.5000   Z: 17.0
LOCAL ROT MATRIX:    0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
ATOM   8: X=0.00000000 Y=0.50000000 Z=0.00000000
          MULT= 1          ISPLIT= 8
Cl         NPT=  781  R0=0.00010000 RMT=    2.5000   Z: 17.0
LOCAL ROT MATRIX:    0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
   0      NUMBER OF SYMMETRY OPERATIONS

K-doped with 75


K-doped-NaCl                                               
P   LATTICE,NONEQUIV.ATOMS:  8                              
MODE OF CALC=RELA unit=bohr
 10.215864 10.215864 10.215864 90.000000 90.000000 90.000000
ATOM   1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT= 8
K          NPT=  781  R0=0.00005000 RMT=    2.5000   Z: 19.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM   2: X=0.50000000 Y=0.50000000 Z=0.00000000
          MULT= 1          ISPLIT= 8
K          NPT=  781  R0=0.00005000 RMT=    2.5000   Z: 19.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM   3: X=0.50000000 Y=0.00000000 Z=0.50000000
          MULT= 1          ISPLIT= 8
K          NPT=  781  R0=0.00005000 RMT=    2.5000   Z: 19.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM   4: X=0.00000000 Y=0.50000000 Z=0.50000000
          MULT= 1          ISPLIT= 8
Na         NPT=  781  R0=0.00010000 RMT=    2.5000   Z: 11.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM   5: X=0.00000000 Y=0.00000000 Z=0.50000000
          MULT= 1          ISPLIT= 8
Cl         NPT=  781  R0=0.00010000 RMT=    2.5000   Z: 17.0
LOCAL ROT MATRIX:    0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
ATOM   6: X=0.50000000 Y=0.50000000 Z=0.50000000
          MULT= 1          ISPLIT= 8
Cl         NPT=  781  R0=0.00010000 RMT=    2.5000   Z: 17.0
LOCAL ROT MATRIX:    0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
ATOM   7: X=0.50000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT= 8
Cl         NPT=  781  R0=0.00010000 RMT=    2.5000   Z: 17.0
LOCAL ROT MATRIX:    0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
ATOM   8: X=0.00000000 Y=0.50000000 Z=0.00000000
          MULT= 1          ISPLIT= 8
Cl         NPT=  781  R0=0.00010000 RMT=    2.5000   Z: 17.0
LOCAL ROT MATRIX:    0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
   0      NUMBER OF SYMMETRY OPERATIONS

At the end , you run the "sgroup" program to look for a possible space group, else you work with the actual structure.