input.f90

   1   MODULE Input_Data
   2   IMPLICIT NONE
   3
   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
  12
  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
  21
  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
  26   REAL, SAVE    :: CI1,CI2,CI3
  27   REAL, SAVE    :: CNE2_1,CNE2_2,CNE_1,CNE_2,CSP,CPZ
  28   REAL, SAVE    :: CSPWL,CSPBR,CPZWL,CPZ_Q1,CPZ_Q2
  29
  30   !!! Normalized Dot Parameters
  31   REAL, SAVE :: RC,ZC,D,RD,HD
  32
  33   INTEGER,SAVE              :: STR_Action,PZO_Action,POT_Action, &
  34                                DIAG_Action
  35   CHARACTER (LEN=120), SAVE :: STR_Filename,PZO_Filename,POT_Filename
  36
  37   CONTAINS
  38
  39   SUBROUTINE READ_INPUT()
  40
  41       Use Dot_Geometry
  42       Use Auxiliar_Procedures, ONLY : AISO, MTYPE
  43
  44   IMPLICIT NONE
  45
  46       INTEGER :: G_Method
  47       REAL    :: D_Z
  48       REAL,DIMENSION(3) :: V_AUX
  49
  50
  51
  52 !!!!! read data from data file !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
  53
  54       READ (*,*)
  55       READ (*,*)
  56       READ (*,*)
  57       READ (*,*)
  58 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
  59       READ (*,*)
  60       READ (*,*) DWL            ! Wetting layer thickness (A)
  61       READ (*,*) ISHAPE         ! Shape of the dot
  62       READ (*,*) HQD            ! Height of the quantum dot (A)
  63       READ (*,*) Rqd_Base       ! Base Radius (A)
  64       READ (*,*) Rqd_Top        ! Top Radius (A)
  65 !!! Superlattice Begins !!!!
  66       READ (*,*)
  67       READ (*,*) A_S,B_S,C_S
  68       READ (*,*) A1_S(1),A1_S(2),A1_S(3)
  69       READ (*,*) A2_S(1),A2_S(2),A2_S(3)
  70       READ (*,*) A3_S(1),A3_S(2),A3_S(3)
  71       READ (*,*) NDots_X,NDots_Y,NDots_Z
  72       V_AUX=(/A_S,B_S,C_S/)
  73       A1_S=A1_S*V_AUX
  74       A2_S=A2_S*V_AUX
  75       A3_S=A3_S*V_AUX
  76       IF(MOD(NDots_X,2).EQ.0) THEN
  77               NDots_X=NDots_X+1
  78               WRITE(6,'(A,1X,I3)')"Warning: NDots_X Even -> NDots_X=",NDots_X
  79       END IF
  80       IF(MOD(NDots_Y,2).EQ.0) THEN
  81               NDots_Y=NDots_Y+1
  82               WRITE(6,'(A,1X,I3)')"Warning: NDots_Y Even -> NDots_Y=",NDots_Y
  83       END IF
  84       IF(MOD(NDots_Z,2).EQ.0) THEN
  85               NDots_Z=NDots_Z+1
  86               WRITE(6,'(A,1X,I3)')"Warning: NDots_Z Even -> NDots_Z=",NDots_Z
  87       END IF
  88       IF(NDots_X.EQ.1) THEN
  89               NMin_X=0; NMax_X=0
  90       ELSE
  91               NMin_X=-(NDots_X-1)/2; NMax_X=-NMin_X
  92       END IF
  93       IF(NDots_Y.EQ.1) THEN
  94               NMin_Y=0; NMax_Y=0
  95       ELSE
  96               NMin_Y=-(NDots_Y-1)/2; NMax_Y=-NMin_Y
  97       END IF
  98       IF(NDots_Z.EQ.1) THEN
  99               NMin_Z=0; NMax_Z=0
 100       ELSE
 101               NMin_Z=-(NDots_Z-1)/2; NMax_Z=-NMin_Z
 102       END IF
 103 !!! Grid Begins !!!!
 104       READ (*,*)
 105       READ (*,*) G_Method
 106       READ (*,*) X_Min,X_Max
 107       READ (*,*) Y_Min,Y_Max
 108       READ (*,*) Z_Min,Z_Max
 109       READ (*,*) XDim,YDim,ZDim
 110
 111       IF(G_Method.EQ.1) THEN
 112            IF(XDim.EQ.1) THEN
 113               X_Max=X_Min
 114            ELSE
 115               X_Max=A1_S(1)/2.E0
 116               X_Min=0.E0
 117            END IF
 118            IF(YDim.EQ.1) THEN
 119               Y_Max=Y_Min
 120            ELSE
 121               Y_Max=A2_S(2)/2.E0
 122               Y_Min=0.E0
 123            END IF
 124            IF(ZDim.EQ.1) THEN
 125               Z_Max=Z_Min
 126            ELSE
 127               Z_Max=A3_S(3)/2.E0
 128               D_Z=Z_Max-(Hqd+DWL)/2.E0
 129               Z_Max=Hqd+D_Z
 130               Z_Min=-DWL-D_Z
 131            END IF
 132       END IF
 133
 134       IF (XDim.EQ.1) THEN
 135               X_Inc=0.E0
 136       ELSE
 137               X_Inc=(X_Max-X_Min)/REAL(XDim-1)
 138       END IF
 139       IF (YDim.EQ.1) THEN
 140               Y_Inc=0.E0
 141       ELSE
 142               Y_Inc=(Y_Max-Y_Min)/REAL(YDim-1)
 143       END IF
 144       IF (ZDim.EQ.1) THEN
 145               Z_Inc=0.E0
 146       ELSE
 147               Z_Inc=(Z_Max-Z_Min)/REAL(ZDim-1)
 148       END IF
 149
 150 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
 151
 152       READ (*,*)
 153       READ (*,*) MTYPE          ! MTYPE: 1-> ZBI, 2-> WZI, 3-> WZA
 154       SELECT CASE (MTYPE)
 155        CASE(1)
 156          READ(*,*)VWE,VWH,VWSO
 157          READ(*,*)VBE,VBH,VBSO
 158          READ(*,*)ACW,AVW,BW,DW
 159          READ(*,*)XLAMB,XMU
 160          READ(*,*)EPSA
 161          READ(*,*)
 162         CASE(2:)
 163          READ(*,*)VWE,VWH,DW1,DW2,DW3
 164          READ(*,*)VBE,VBH,DB1,DB2,DB3
 165          READ(*,*)C1,C2,D1,D2
 166          READ(*,*)D3,D4,D5,D6
 167          READ(*,*)C11,C13,C33    ! Elastic modulus
 168          READ(*,*)XLAMB,XMU      ! Lame constants
 169          READ(*,*)EPSA           ! Misfit strain: EPS0
 170          READ(*,*)EPSC           ! Misfit strain: EPSC
 171          READ(*,*)PZE15,PZE31,PZE33 !Piezoelectric Constants
 172          READ(*,*)PSPB,PSPW      ! Spontaneous Polarization
 173          READ(*,*)DIELEC         ! Barrier Dielectric Constant
 174          READ(*,*)
 175       END SELECT
 176
 177       READ(*,*)CARAC_MAX
 178       READ(*,*)STR_Action     ! 0-> Nothing 1-> Caculate 2-> Read
 179       READ(*,*)PZO_Action     ! 0-> Nothing 1-> Caculate 2-> Read
 180       READ(*,*)POT_Action     ! 0-> Nothing 1-> Caculate
 181       READ(*,*)DIAG_Action    ! 0-> Only Diagonal, 1->Full Hamiltonian
 182       READ(*,*)
 183       IF(PZO_Action.GT.0.AND.MTYPE.EQ.1) THEN
 184         WRITE(6,*)"Error: Electrostatic Potential for ZB not implemented"
 185         STOP
 186       END IF
 187       IF (MTYPE.LT.3) THEN
 188        AISO=1 ! Isotropic Material
 189       ELSE
 190        AISO=0 ! Anisotropic Material
 191       END IF
 192       READ(*,*) STR_Filename
 193       READ(*,*) PZO_Filename
 194       READ(*,*) POT_Filename
 195       READ(*,*) KCOOR          ! KCOOR=0 Cartesian Coordinates
 196                                ! KCOOR=1 Cylindrical Coordinates
 197       IF(KCOOR.EQ.1.AND.YDIM.GT.1) THEN
 198          WRITE(6,*)"ERROR: Selected coordinates are cylindrical and YDIM.GT.1"
 199          WRITE(6,*)"       Exiting Program"
 200          STOP
 201       END IF
 202       READ (*,*)
 203 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
 204
 205       RETURN
 206
 207     END SUBROUTINE READ_INPUT
 208
 209     SUBROUTINE CONSTANTS( )
 210         Use Dot_Geometry, ONLY: DWL
 211         Use Auxiliar_Procedures, ONLY : AISO, MTYPE
 212       IMPLICIT NONE
 213
 214       REAL :: ALPHA,BETA,GAMA
 215       REAL :: R,S,A1,A2,B1,B2
 216       REAL :: CN1_1,CN1_2,CN3_1,CN3_2,CN4_1,CN4_2
 217       REAL :: P1,P2,P3
 218       REAL :: ETA_AUX, PI
 219
 220       PI=4.E0*ATAN(1.E0)
 221
 222 !!!! Remember: XLAMB=C12, XMU=C44 !!!!!
 223
 224       !!! ISO CONSTANTS
 225       BISUM =  2.*EPSA          ! Biaxial strain components
 226       BIAUX =  EPSA-BIZZ
 227       BIZZ  = -2.*EPSA*XLAMB/(XLAMB+2.*XMU)
 228       IF(MTYPE.EQ.3) THEN
 229         IF(STR_Action.EQ.0) THEN
 230            BIZZ = -2.E0*EPSA*C13/C33
 231         ELSE
 232            BIZZ=EPSC
 233         END IF
 234       END IF
 235
 236       IF(MTYPE.EQ.1) RETURN
 237
 238       R=(C11+XLAMB+C13)*EPSA+C13*(EPSC-EPSA)
 239       S=(C33+C13-XLAMB-C11)*EPSA+(C33-C13)*(EPSC-EPSA)
 240
 241       ALPHA=-XMU*C33
 242
 243       R=R/ALPHA; S=S/ALPHA
 244
 245       A1=R*(C33-XMU-C13)-S*(C13+XMU)
 246       A2=R*XMU
 247
 248       B1=S*(C13+2.E0*XMU)-R*(C33-C13-2.E0*XMU)
 249       B2=S*C11-R*(C13+2.E0*XMU-C11)
 250
 251       BETA=( C13*(C13+2.E0*XMU)-C11*C33 )/(-XMU*C33)
 252       GAMA=C11/C33
 253
 254       CN1_1=A1;         CN1_2=A2
 255       CN3_1=A1+B1;      CN3_2=A2+B2
 256       CN4_1=A1+B1/2.E0; CN4_2=A2+B2/2.E0
 257
 258       P1=2.E0*PZE15; P2=PZE31; P3=PZE33
 259
 260       CI1=2.E0*EPSA*P2+EPSC*P3
 261       CI2=P3
 262       CI3=1.E0
 263
 264       CNE_1=(P1+P2-P3)*A1+(P1/2-P3)*B1
 265       CNE_2=(P1+P2-P3)*A2+(P1/2-P3)*B2
 266
 267       ETA_AUX=SQRT(BETA**2 - 4.E0*GAMA)
 268       ETA1=(-BETA+ETA_AUX)/2.E0
 269       ETA2=(-BETA-ETA_AUX)/2.E0
 270       IF(ETA1.GT.0.E0.OR.ETA2.GT.0.E0) THEN
 271         WRITE(6,*)"ERROR: ETA1 AND ETA2 ARE GREATHER THAN ZERO"
 272         STOP
 273       END IF
 274       ETA1=ABS(ETA1)
 275       ETA2=ABS(ETA2)
 276
 277       ETA_DIF=ETA1-ETA2
 278
 279       CN02_1=(CN1_2/ETA2-CN1_1)
 280       CN02_2=(CN1_2/ETA1-CN1_1)
 281
 282       CN31_1=(CN4_1*SQRT(ETA2)-CN4_2/SQRT(ETA2))
 283       CN31_2=(CN4_1*SQRT(ETA1)-CN4_2/SQRT(ETA1))
 284
 285       CNP31_1=(CN3_2/SQRT(ETA2)-CN3_1*SQRT(ETA2))
 286       CNP31_2=(CN3_2/SQRT(ETA1)-CN3_1*SQRT(ETA1))
 287
 288       CN42_1=(CN3_1*ETA2-CN3_2)
 289       CN42_2=(CN3_1*ETA1-CN3_2)
 290
 291       CN1_2G=CN1_2/GAMA
 292
 293       CNE2_1=(1.E0-ETA1)*(CNE_2/SQRT(ETA2)-CNE_1*SQRT(ETA2))
 294       CNE2_2=(1.E0-ETA2)*(CNE_2/SQRT(ETA1)-CNE_1*SQRT(ETA1))
 295
 296       CSP=(PSPW-PSPB)
 297       !!! V=q/(4*PI*E0)*PZ=0.9*PZ eV
 298       CPZ=0.9*(4.E0*PI/DIELEC)
 299       CPZ_Q1=(BISUM*PZE31+BIZZ*PZE33)
 300       CPZ_Q2=(BIAUX*(PZE33-(PZE31+2.E0*PZE15)))
 301
 302 !!!   Wetting Layer Parameters
 303
 304       IF(NDots_z.GT.1) THEN
 305         CSPWL=CSP*(C_S-DWL)/C_S
 306         CSPBR=-CSP*(DWL/C_S)
 307       ELSE
 308         CSPWL=CSP
 309         CSPBR=0.E0
 310       END IF
 311
 312         IF(AISO.EQ.0) THEN
 313            CPZWL=(PZE31-PZE33*(C13/C33))*BISUM
 314         ELSE
 315            CPZWL=(BISUM*PZE31+BIZZ*PZE33)
 316         END IF
 317
 318       RETURN
 319
 320     END SUBROUTINE CONSTANTS
 321
 322     SUBROUTINE CONSTANTS_PZO( )
 323         Use Dot_Geometry, ONLY: DWL
 324         Use Auxiliar_Procedures, ONLY : AISO
 325       IMPLICIT NONE
 326
 327       REAL :: ALPHA,BETA,GAMA
 328       REAL :: R,S,A1,A2,B1,B2
 329       REAL :: CN3_1,CN3_2,P1,P2,P3
 330       REAL :: ETA_AUX, PI
 331
 332       PI=4.E0*ATAN(1.E0)
 333
 334 !!!! Remember: XLAMB=C12, XMU=C44 !!!!!
 335
 336       !!! ISO CONSTANTS
 337       BISUM =  2.*EPSA          ! Biaxial strain components
 338       BIZZ  = -2.*EPSA*XLAMB/(XLAMB+2.*XMU)
 339       BIAUX =  EPSA-BIZZ
 340
 341       R=(C11+XLAMB+C13)*EPSA+C13*(EPSC-EPSA)
 342       S=(C33+C13-XLAMB-C11)*EPSA+(C33-C13)*(EPSC-EPSA)
 343
 344       ALPHA=-XMU*C33
 345
 346       R=R/ALPHA; S=S/ALPHA
 347
 348       A1=R*(C33-XMU-C13)-S*(C13+XMU)
 349       A2=R*XMU
 350
 351       B1=S*(C13+2.E0*XMU)-R*(C33-C13-2.E0*XMU)
 352       B2=S*C11-R*(C13+2.E0*XMU-C11)
 353
 354       BETA=( C13*(C13+2.E0*XMU)-C11*C33 )/(-XMU*C33)
 355       GAMA=C11/C33
 356
 357       CN3_1=A1+B1;      CN3_2=A2+B2
 358
 359       P1=2.E0*PZE15; P2=PZE31; P3=PZE33
 360
 361       CI1=2.E0*EPSA*P2+EPSC*P3
 362       CI2=P3
 363       CI3=1.E0
 364
 365       CNE_1=(P1+P2-P3)*A1+(P1/2-P3)*B1
 366       CNE_2=(P1+P2-P3)*A2+(P1/2-P3)*B2
 367
 368       ETA_AUX=SQRT(BETA**2 - 4.E0*GAMA)
 369       ETA1=(-BETA+ETA_AUX)/2.E0
 370       ETA2=(-BETA-ETA_AUX)/2.E0
 371       IF(ETA1.GT.0.E0.OR.ETA2.GT.0.E0) THEN
 372         WRITE(6,*)"ERROR: ETA1 AND ETA2 ARE GREATHER THAN ZERO"
 373         STOP
 374       END IF
 375       ETA1=ABS(ETA1)
 376       ETA2=ABS(ETA2)
 377
 378       ETA_DIF=ETA1-ETA2
 379
 380       CNP31_1=(CN3_2/SQRT(ETA2)-CN3_1*SQRT(ETA2))
 381       CNP31_2=(CN3_2/SQRT(ETA1)-CN3_1*SQRT(ETA1))
 382
 383       CNE2_1=(1.E0-ETA1)*(CNE_2/SQRT(ETA2)-CNE_1*SQRT(ETA2))
 384       CNE2_2=(1.E0-ETA2)*(CNE_2/SQRT(ETA1)-CNE_1*SQRT(ETA1))
 385
 386       CSP=(PSPW-PSPB)
 387       !!! V=q/(4*PI*E0)*PZ=0.9*PZ eV
 388       CPZ=0.9*(4.E0*PI/DIELEC)
 389       CPZ_Q1=(BISUM*PZE31+BIZZ*PZE33)
 390       CPZ_Q2=(BIAUX*(PZE33-(PZE31+2.E0*PZE15)))
 391
 392 !!!   Wetting Layer Parameters
 393
 394       IF(NDots_z.GT.1) THEN
 395         CSPWL=CSP*(C_S-DWL)/C_S
 396         CSPBR=-CSP*(DWL/C_S)
 397       ELSE
 398         CSPWL=CSP
 399         CSPBR=0.E0
 400       END IF
 401
 402         IF(AISO.EQ.0) THEN
 403            CPZWL=(PZE31-PZE33*(C13/C33))*BISUM
 404         ELSE
 405            CPZWL=(BISUM*PZE31+BIZZ*PZE33)
 406         END IF
 407
 408       RETURN
 409
 410     END SUBROUTINE CONSTANTS_PZO
 411
 412     SUBROUTINE CONSTANTS_STR( )
 413
 414       Use Auxiliar_Procedures, ONLY : MTYPE
 415
 416       IMPLICIT NONE
 417
 418       REAL :: ALPHA,BETA,GAMA
 419       REAL :: R,S,A1,A2,B1,B2
 420       REAL :: CN1_1,CN1_2,CN3_1,CN3_2,CN4_1,CN4_2
 421       REAL :: ETA_AUX
 422
 423 !!!! Remember: XLAMB=C12, XMU=C44 !!!!!
 424
 425       !!! ISO CONSTANTS
 426       BISUM =  2.*EPSA          ! Biaxial strain components
 427       BIZZ  = -2.*EPSA*XLAMB/(XLAMB+2.*XMU)
 428       BIAUX =  EPSA-BIZZ
 429       IF(MTYPE.EQ.3) THEN
 430         IF(STR_Action.EQ.0) THEN
 431            BIZZ = -2.E0*EPSA*C13/C33
 432         ELSE
 433            BIZZ=EPSC
 434         END IF
 435       END IF
 436
 437       IF(MTYPE.EQ.1) RETURN
 438
 439       R=(C11+XLAMB+C13)*EPSA+C13*(EPSC-EPSA)
 440       S=(C33+C13-XLAMB-C11)*EPSA+(C33-C13)*(EPSC-EPSA)
 441
 442       ALPHA=-XMU*C33
 443
 444       R=R/ALPHA; S=S/ALPHA
 445
 446       A1=R*(C33-XMU-C13)-S*(C13+XMU)
 447       A2=R*XMU
 448
 449       B1=S*(C13+2.E0*XMU)-R*(C33-C13-2.E0*XMU)
 450       B2=S*C11-R*(C13+2.E0*XMU-C11)
 451
 452       BETA=( C13*(C13+2.E0*XMU)-C11*C33 )/(-XMU*C33)
 453       GAMA=C11/C33
 454
 455       CN1_1=A1;         CN1_2=A2
 456       CN3_1=A1+B1;      CN3_2=A2+B2
 457       CN4_1=A1+B1/2.E0; CN4_2=A2+B2/2.E0
 458
 459       ETA_AUX=SQRT(BETA**2 - 4.E0*GAMA)
 460       ETA1=(-BETA+ETA_AUX)/2.E0
 461       ETA2=(-BETA-ETA_AUX)/2.E0
 462       IF(ETA1.GT.0.E0.OR.ETA2.GT.0.E0) THEN
 463         WRITE(6,*)"ERROR: ETA1 AND ETA2 ARE GREATHER THAN ZERO"
 464         STOP
 465       END IF
 466       ETA1=ABS(ETA1)
 467       ETA2=ABS(ETA2)
 468
 469       ETA_DIF=ETA1-ETA2
 470
 471       CN02_1=(CN1_2/ETA2-CN1_1)
 472       CN02_2=(CN1_2/ETA1-CN1_1)
 473
 474       CN31_1=(CN4_1*SQRT(ETA2)-CN4_2/SQRT(ETA2))
 475       CN31_2=(CN4_1*SQRT(ETA1)-CN4_2/SQRT(ETA1))
 476
 477       CN42_1=(CN3_1*ETA2-CN3_2)
 478       CN42_2=(CN3_1*ETA1-CN3_2)
 479
 480       CN1_2G=CN1_2/GAMA
 481
 482       RETURN
 483
 484     END SUBROUTINE CONSTANTS_STR
 485
 486   END MODULE INPUT_DATA
 487