4 REAL, SAVE :: A_S
,B_S
,C_S
! -> Superlattice constants
5 REAL, DIMENSION(3), SAVE :: A1_S
,A2_S
,A3_S
! -> Superlattice vectors
6 INTEGER, SAVE :: NMin_X
,NMax_X
,NMin_Y
,NMax_Y
,NMin_Z
,NMax_Z
7 REAL, SAVE :: X_Min
,X_Max
,Y_Min
,Y_Max
,Z_Min
,Z_Max
8 REAL, SAVE :: X_Inc
,Y_Inc
,Z_Inc
9 INTEGER, SAVE :: XDim
,YDim
,ZDim
10 INTEGER, SAVE :: KCOOR
11 INTEGER,PRIVATE
:: NDots_X
,NDots_Y
,NDots_Z
13 !!! Material Parameters
14 REAL, SAVE :: XLAMB
,XMU
,C13
,C33
,C11
,EPSC
,EPSA
15 REAL, PRIVATE
:: PZE15
,PZE31
,PZE33
,PSPB
,PSPW
,DIELEC
16 REAL, SAVE :: ACW
,AVW
,BW
,DW
17 REAL, SAVE :: VWE
,VWH
,VWSO
,DW1
,DW2
,DW3
18 REAL, SAVE :: VBE
,VBH
,VBSO
,DB1
,DB2
,DB3
19 REAL, SAVE :: C1
,C2
,D1
,D2
20 REAL, SAVE :: D3
,D4
,D5
,D6
22 !!! Calculation Constants
23 REAL, SAVE :: ETA1
,ETA2
,ETA_DIF
,CN02_1
,CN02_2
,CN42_1
, &
24 CN42_2
,CN31_1
,CN31_2
,CNP31_1
,CNP31_2
, &
25 CN1_2G
,BISUM
,BIZZ
,BIAUX
,CARAC_MAX
,&
27 REAL, SAVE :: CI1
,CI2
,CI3
28 REAL, SAVE :: CNE2_1
,CNE2_2
,CNE_1
,CNE_2
,CSP
,CPZ
29 REAL, SAVE :: CSPWL
,CSPBR
,CPZWL
,CPZ_Q1
,CPZ_Q2
31 !!! Normalized Dot Parameters
32 REAL, SAVE :: RC
,ZC
,D
,RD
,HD
34 INTEGER,SAVE :: STR_Action
,PZO_Action
,POT_Action
, &
35 DIAG_Action
,DPL_Action
36 CHARACTER (LEN
=120), SAVE :: STR_Filename
,PZO_Filename
,POT_Filename
,&
41 SUBROUTINE READ_INPUT()
44 Use Auxiliar_Procedures
, ONLY
: AISO
, MTYPE
50 REAL,DIMENSION(3) :: V_AUX
54 !!!!! read data from data file !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
60 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
62 READ (*,*) DWL
! Wetting layer thickness (A)
63 READ (*,*) ISHAPE
! Shape of the dot
64 READ (*,*) HQD
! Height of the quantum dot (A)
65 READ (*,*) Rqd_Base
! Base Radius (A)
66 READ (*,*) Rqd_Top
! Top Radius (A)
67 !!! Superlattice Begins !!!!
69 READ (*,*) A_S
,B_S
,C_S
70 READ (*,*) A1_S(1),A1_S(2),A1_S(3)
71 READ (*,*) A2_S(1),A2_S(2),A2_S(3)
72 READ (*,*) A3_S(1),A3_S(2),A3_S(3)
73 READ (*,*) NDots_X
,NDots_Y
,NDots_Z
78 IF(MOD(NDots_X
,2).EQ
.0) THEN
80 WRITE(6,'(A,1X,I3)')"Warning: NDots_X Even -> NDots_X=",NDots_X
82 IF(MOD(NDots_Y
,2).EQ
.0) THEN
84 WRITE(6,'(A,1X,I3)')"Warning: NDots_Y Even -> NDots_Y=",NDots_Y
86 IF(MOD(NDots_Z
,2).EQ
.0) THEN
88 WRITE(6,'(A,1X,I3)')"Warning: NDots_Z Even -> NDots_Z=",NDots_Z
93 NMin_X
=-(NDots_X
-1)/2; NMax_X
=-NMin_X
98 NMin_Y
=-(NDots_Y
-1)/2; NMax_Y
=-NMin_Y
100 IF(NDots_Z
.EQ
.1) THEN
103 NMin_Z
=-(NDots_Z
-1)/2; NMax_Z
=-NMin_Z
108 READ (*,*) X_Min
,X_Max
109 READ (*,*) Y_Min
,Y_Max
110 READ (*,*) Z_Min
,Z_Max
111 READ (*,*) XDim
,YDim
,ZDim
113 IF(G_Method
.EQ
.1) THEN
130 D_Z
=Z_Max
-(Hqd
+DWL
)/2.E0
139 X_Inc
=(X_Max
-X_Min
)/REAL(XDim
-1)
144 Y_Inc
=(Y_Max
-Y_Min
)/REAL(YDim
-1)
149 Z_Inc
=(Z_Max
-Z_Min
)/REAL(ZDim
-1)
152 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
155 READ (*,*) MTYPE
! MTYPE: 1-> ZBI, 2-> WZI, 3-> WZA
158 READ(*,*)VWE
,VWH
,VWSO
159 READ(*,*)VBE
,VBH
,VBSO
160 READ(*,*)ACW
,AVW
,BW
,DW
165 READ(*,*)VWE
,VWH
,DW1
,DW2
,DW3
166 READ(*,*)VBE
,VBH
,DB1
,DB2
,DB3
169 READ(*,*)C11
,C13
,C33
! Elastic modulus
170 READ(*,*)XLAMB
,XMU
! Lame constants
171 READ(*,*)EPSA
! Misfit strain: EPS0
172 READ(*,*)EPSC
! Misfit strain: EPSC
173 READ(*,*)PZE15
,PZE31
,PZE33
!Piezoelectric Constants
174 READ(*,*)PSPB
,PSPW
! Spontaneous Polarization
175 READ(*,*)DIELEC
! Barrier Dielectric Constant
180 READ(*,*)STR_Action
! 0-> Nothing 1-> Caculate 2-> Read
181 READ(*,*)DPL_Action
! 0-> Nothing 1-> Caculate 2-> Read
182 READ(*,*)PZO_Action
! 0-> Nothing 1-> Caculate 2-> Read
183 READ(*,*)POT_Action
! 0-> Nothing 1-> Caculate
184 READ(*,*)DIAG_Action
! 0-> Only Diagonal, 1->Full Hamiltonian
186 IF(PZO_Action
.GT
.0.AND
.MTYPE
.EQ
.1) THEN
187 WRITE(6,*)"Error: Electrostatic Potential for ZB not implemented"
191 AISO
=1 ! Isotropic Material
193 AISO
=0 ! Anisotropic Material
195 READ(*,*) STR_Filename
196 READ(*,*) DPL_Filename
197 READ(*,*) PZO_Filename
198 READ(*,*) POT_Filename
199 READ(*,*) KCOOR
! KCOOR=0 Cartesian Coordinates
200 ! KCOOR=1 Cylindrical Coordinates
201 IF(KCOOR
.EQ
.1.AND
.YDIM
.GT
.1) THEN
202 WRITE(6,*)"ERROR: Selected coordinates are cylindrical and YDIM.GT.1"
203 WRITE(6,*)" Exiting Program"
207 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
211 END SUBROUTINE READ_INPUT
213 SUBROUTINE CONSTANTS( )
214 Use Dot_Geometry
, ONLY
: DWL
215 Use Auxiliar_Procedures
, ONLY
: AISO
, MTYPE
218 REAL :: ALPHA
,BETA
,GAMA
219 REAL :: R
,S
,A1
,A2
,B1
,B2
220 REAL :: CN1_1
,CN1_2
,CN3_1
,CN3_2
,CN4_1
,CN4_2
226 !!!! Remember: XLAMB=C12, XMU=C44 !!!!!
229 BISUM
= 2.*EPSA
! Biaxial strain components
231 BIZZ
= -2.*EPSA
*XLAMB
/(XLAMB
+2.*XMU
)
233 IF(STR_Action
.EQ
.0) THEN
234 BIZZ
= -2.E0
*EPSA
*C13
/C33
240 IF(MTYPE
.EQ
.1) RETURN
242 R
=(C11
+XLAMB
+C13
)*EPSA
+C13
*(EPSC
-EPSA
)
243 S
=(C33
+C13
-XLAMB
-C11
)*EPSA
+(C33
-C13
)*(EPSC
-EPSA
)
249 A1
=R
*(C33
-XMU
-C13
)-S
*(C13
+XMU
)
252 B1
=S
*(C13
+2.E0
*XMU
)-R
*(C33
-C13
-2.E0
*XMU
)
253 B2
=S
*C11
-R
*(C13
+2.E0
*XMU
-C11
)
255 BETA
=( C13
*(C13
+2.E0
*XMU
)-C11
*C33
)/(-XMU
*C33
)
259 CN3_1
=A1
+B1
; CN3_2
=A2
+B2
260 CN4_1
=A1
+B1
/2.E0
; CN4_2
=A2
+B2
/2.E0
262 P1
=2.E0
*PZE15
; P2
=PZE31
; P3
=PZE33
264 CI1
=2.E0
*EPSA
*P2
+EPSC
*P3
268 CNE_1
=(P1
+P2
-P3
)*A1
+(P1
/2-P3
)*B1
269 CNE_2
=(P1
+P2
-P3
)*A2
+(P1
/2-P3
)*B2
271 ETA_AUX
=SQRT(BETA
**2 - 4.E0
*GAMA
)
272 ETA1
=(-BETA
+ETA_AUX
)/2.E0
273 ETA2
=(-BETA
-ETA_AUX
)/2.E0
274 IF(ETA1
.GT
.0.E0
.OR
.ETA2
.GT
.0.E0
) THEN
275 WRITE(6,*)"ERROR: ETA1 AND ETA2 ARE GREATHER THAN ZERO"
283 CN02_1
=(CN1_2
/ETA2
-CN1_1
)
284 CN02_2
=(CN1_2
/ETA1
-CN1_1
)
286 CN31_1
=(CN4_1
*SQRT(ETA2
)-CN4_2
/SQRT(ETA2
))
287 CN31_2
=(CN4_1
*SQRT(ETA1
)-CN4_2
/SQRT(ETA1
))
289 CNP31_1
=(CN3_2
/SQRT(ETA2
)-CN3_1
*SQRT(ETA2
))
290 CNP31_2
=(CN3_2
/SQRT(ETA1
)-CN3_1
*SQRT(ETA1
))
292 CN42_1
=(CN3_1
*ETA2
-CN3_2
)
293 CN42_2
=(CN3_1
*ETA1
-CN3_2
)
295 U1
=CN3_2
/SQRT(ETA2
)-CN3_1
*SQRT(ETA2
)
296 U2
=CN3_2
/SQRT(ETA1
)-CN3_1
*SQRT(ETA1
)
300 CNE2_1
=(1.E0
-ETA1
)*(CNE_2
/SQRT(ETA2
)-CNE_1
*SQRT(ETA2
))
301 CNE2_2
=(1.E0
-ETA2
)*(CNE_2
/SQRT(ETA1
)-CNE_1
*SQRT(ETA1
))
304 !!! V=q/(4*PI*E0)*PZ=0.9*PZ eV
305 CPZ
=0.9*(4.E0
*PI
/DIELEC
)
306 CPZ_Q1
=(BISUM
*PZE31
+BIZZ
*PZE33
)
307 CPZ_Q2
=(BIAUX
*(PZE33
-(PZE31
+2.E0
*PZE15
)))
309 !!! Wetting Layer Parameters
311 IF(NDots_z
.GT
.1) THEN
312 CSPWL
=CSP
*(C_S
-DWL
)/C_S
320 CPZWL
=(PZE31
-PZE33
*(C13
/C33
))*BISUM
322 CPZWL
=(BISUM
*PZE31
+BIZZ
*PZE33
)
327 END SUBROUTINE CONSTANTS
329 SUBROUTINE CONSTANTS_PZO( )
330 Use Dot_Geometry
, ONLY
: DWL
331 Use Auxiliar_Procedures
, ONLY
: AISO
334 REAL :: ALPHA
,BETA
,GAMA
335 REAL :: R
,S
,A1
,A2
,B1
,B2
336 REAL :: CN3_1
,CN3_2
,P1
,P2
,P3
341 !!!! Remember: XLAMB=C12, XMU=C44 !!!!!
344 BISUM
= 2.*EPSA
! Biaxial strain components
345 BIZZ
= -2.*EPSA
*XLAMB
/(XLAMB
+2.*XMU
)
348 R
=(C11
+XLAMB
+C13
)*EPSA
+C13
*(EPSC
-EPSA
)
349 S
=(C33
+C13
-XLAMB
-C11
)*EPSA
+(C33
-C13
)*(EPSC
-EPSA
)
355 A1
=R
*(C33
-XMU
-C13
)-S
*(C13
+XMU
)
358 B1
=S
*(C13
+2.E0
*XMU
)-R
*(C33
-C13
-2.E0
*XMU
)
359 B2
=S
*C11
-R
*(C13
+2.E0
*XMU
-C11
)
361 BETA
=( C13
*(C13
+2.E0
*XMU
)-C11
*C33
)/(-XMU
*C33
)
364 CN3_1
=A1
+B1
; CN3_2
=A2
+B2
366 P1
=2.E0
*PZE15
; P2
=PZE31
; P3
=PZE33
368 CI1
=2.E0
*EPSA
*P2
+EPSC
*P3
372 CNE_1
=(P1
+P2
-P3
)*A1
+(P1
/2-P3
)*B1
373 CNE_2
=(P1
+P2
-P3
)*A2
+(P1
/2-P3
)*B2
375 ETA_AUX
=SQRT(BETA
**2 - 4.E0
*GAMA
)
376 ETA1
=(-BETA
+ETA_AUX
)/2.E0
377 ETA2
=(-BETA
-ETA_AUX
)/2.E0
378 IF(ETA1
.GT
.0.E0
.OR
.ETA2
.GT
.0.E0
) THEN
379 WRITE(6,*)"ERROR: ETA1 AND ETA2 ARE GREATHER THAN ZERO"
387 CNP31_1
=(CN3_2
/SQRT(ETA2
)-CN3_1
*SQRT(ETA2
))
388 CNP31_2
=(CN3_2
/SQRT(ETA1
)-CN3_1
*SQRT(ETA1
))
390 CNE2_1
=(1.E0
-ETA1
)*(CNE_2
/SQRT(ETA2
)-CNE_1
*SQRT(ETA2
))
391 CNE2_2
=(1.E0
-ETA2
)*(CNE_2
/SQRT(ETA1
)-CNE_1
*SQRT(ETA1
))
394 !!! V=q/(4*PI*E0)*PZ=0.9*PZ eV
395 CPZ
=0.9*(4.E0
*PI
/DIELEC
)
396 CPZ_Q1
=(BISUM
*PZE31
+BIZZ
*PZE33
)
397 CPZ_Q2
=(BIAUX
*(PZE33
-(PZE31
+2.E0
*PZE15
)))
399 !!! Wetting Layer Parameters
401 IF(NDots_z
.GT
.1) THEN
402 CSPWL
=CSP
*(C_S
-DWL
)/C_S
410 CPZWL
=(PZE31
-PZE33
*(C13
/C33
))*BISUM
412 CPZWL
=(BISUM
*PZE31
+BIZZ
*PZE33
)
417 END SUBROUTINE CONSTANTS_PZO
419 SUBROUTINE CONSTANTS_STR( )
421 Use Auxiliar_Procedures
, ONLY
: MTYPE
425 REAL :: ALPHA
,BETA
,GAMA
426 REAL :: R
,S
,A1
,A2
,B1
,B2
427 REAL :: CN1_1
,CN1_2
,CN3_1
,CN3_2
,CN4_1
,CN4_2
430 !!!! Remember: XLAMB=C12, XMU=C44 !!!!!
433 BISUM
= 2.*EPSA
! Biaxial strain components
434 BIZZ
= -2.*EPSA
*XLAMB
/(XLAMB
+2.*XMU
)
437 IF(STR_Action
.EQ
.0) THEN
438 BIZZ
= -2.E0
*EPSA
*C13
/C33
444 IF(MTYPE
.EQ
.1) RETURN
446 R
=(C11
+XLAMB
+C13
)*EPSA
+C13
*(EPSC
-EPSA
)
447 S
=(C33
+C13
-XLAMB
-C11
)*EPSA
+(C33
-C13
)*(EPSC
-EPSA
)
453 A1
=R
*(C33
-XMU
-C13
)-S
*(C13
+XMU
)
456 B1
=S
*(C13
+2.E0
*XMU
)-R
*(C33
-C13
-2.E0
*XMU
)
457 B2
=S
*C11
-R
*(C13
+2.E0
*XMU
-C11
)
459 BETA
=( C13
*(C13
+2.E0
*XMU
)-C11
*C33
)/(-XMU
*C33
)
463 CN3_1
=A1
+B1
; CN3_2
=A2
+B2
464 CN4_1
=A1
+B1
/2.E0
; CN4_2
=A2
+B2
/2.E0
466 ETA_AUX
=SQRT(BETA
**2 - 4.E0
*GAMA
)
467 ETA1
=(-BETA
+ETA_AUX
)/2.E0
468 ETA2
=(-BETA
-ETA_AUX
)/2.E0
469 IF(ETA1
.GT
.0.E0
.OR
.ETA2
.GT
.0.E0
) THEN
470 WRITE(6,*)"ERROR: ETA1 AND ETA2 ARE GREATHER THAN ZERO"
478 CN02_1
=(CN1_2
/ETA2
-CN1_1
)
479 CN02_2
=(CN1_2
/ETA1
-CN1_1
)
481 CN31_1
=(CN4_1
*SQRT(ETA2
)-CN4_2
/SQRT(ETA2
))
482 CN31_2
=(CN4_1
*SQRT(ETA1
)-CN4_2
/SQRT(ETA1
))
484 CN42_1
=(CN3_1
*ETA2
-CN3_2
)
485 CN42_2
=(CN3_1
*ETA1
-CN3_2
)
491 END SUBROUTINE CONSTANTS_STR
493 SUBROUTINE CONSTANTS_DSP( )
495 Use Auxiliar_Procedures
, ONLY
: MTYPE
499 REAL :: ALPHA
,BETA
,GAMA
500 REAL :: R
,S
,A1
,A2
,B1
,B2
501 REAL :: CN1_1
,CN1_2
,CN3_1
,CN3_2
504 !!!! Remember: XLAMB=C12, XMU=C44 !!!!!
507 BISUM
= 2.*EPSA
! Biaxial strain components
508 BIZZ
= -2.*EPSA
*XLAMB
/(XLAMB
+2.*XMU
)
511 IF(STR_Action
.EQ
.0) THEN
512 BIZZ
= -2.E0
*EPSA
*C13
/C33
518 IF(MTYPE
.EQ
.1) RETURN
520 R
=(C11
+XLAMB
+C13
)*EPSA
+C13
*(EPSC
-EPSA
)
521 S
=(C33
+C13
-XLAMB
-C11
)*EPSA
+(C33
-C13
)*(EPSC
-EPSA
)
527 A1
=R
*(C33
-XMU
-C13
)-S
*(C13
+XMU
)
530 B1
=S
*(C13
+2.E0
*XMU
)-R
*(C33
-C13
-2.E0
*XMU
)
531 B2
=S
*C11
-R
*(C13
+2.E0
*XMU
-C11
)
533 BETA
=( C13
*(C13
+2.E0
*XMU
)-C11
*C33
)/(-XMU
*C33
)
537 CN3_1
=A1
+B1
; CN3_2
=A2
+B2
539 ETA_AUX
=SQRT(BETA
**2 - 4.E0
*GAMA
)
540 ETA1
=(-BETA
+ETA_AUX
)/2.E0
541 ETA2
=(-BETA
-ETA_AUX
)/2.E0
542 IF(ETA1
.GT
.0.E0
.OR
.ETA2
.GT
.0.E0
) THEN
543 WRITE(6,*)"ERROR: ETA1 AND ETA2 ARE GREATHER THAN ZERO"
551 CN02_1
=(CN1_2
/ETA2
-CN1_1
)
552 CN02_2
=(CN1_2
/ETA1
-CN1_1
)
554 U1
=CN3_2
/SQRT(ETA2
)-CN3_1
*SQRT(ETA2
)
555 U2
=CN3_2
/SQRT(ETA1
)-CN3_1
*SQRT(ETA1
)
561 END SUBROUTINE CONSTANTS_DSP
563 END MODULE INPUT_DATA