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Electron poor materials research group Group meeting Jan 27, 2011 Theory- ZnSb Hybrid Structures; Equations of State. Bandstructures and atomic parameters.
Electron poor materials research group
Group meeting Jan 27, 2011
Theory- ZnSb Hybrid Structures; Equations of State. Bandstructures and atomic parameters.
Procedure
• The ZnSb crystal has elements replaced within it’s structure to make hybrid structures.– For instance in MgSb all Zn’s in the ZnSb structure have been replaced
by Mg.
• The structures are then minimized either by using VASP’s full minimization (vol,cell,ion) algorithm or by using the standard EOS.
• Bandstructures are calculated• Bader analysis is performed.
ZnSb ACF.dat # X Y Z CHARGE MIN DIST ATOMIC VOL -------------------------------------------------------------------------------- 1 2.8910 0.8296 7.1852 11.7353 1.1719 18.5852 2 0.2526 6.9946 3.0706 11.7353 1.1719 18.5852 3 3.3962 4.7417 5.1587 11.7353 1.1719 18.5852 4 6.0346 3.0825 1.0441 11.7353 1.1719 18.5852 5 3.3962 6.9946 1.0441 11.7353 1.1719 18.5852 6 6.0346 0.8296 5.1587 11.7353 1.1719 18.5852 7 2.8910 3.0825 3.0706 11.7353 1.1719 18.5852 8 0.2526 4.7417 7.1852 11.7353 1.1719 18.5852 9 0.8900 0.6496 0.9006 5.2645 1.3747 32.0161 10 2.2536 7.1746 5.0153 5.2650 1.3833 32.0181 11 5.3972 4.5617 3.2140 5.2650 1.3833 32.0181 12 4.0336 3.2625 7.3286 5.2645 1.3747 32.0161 13 5.3972 7.1746 7.3286 5.2650 1.3833 32.0181 14 4.0336 0.6496 3.2140 5.2645 1.3747 32.0161 15 0.8900 3.2625 5.0153 5.2645 1.3747 32.0161 16 2.2536 4.5617 0.9006 5.2650 1.3833 32.0181 -------------------------------------------------------------------------------- VACUUM CHARGE: 0.0000 VACUUM VOLUME: 0.0000 NUMBER OF ELECTRONS: 136.0000 Charge Transfer: 0.2645
ZnAs ACF.dat# X Y Z CHARGE MIN DIST ATOMIC VOL -------------------------------------------------------------------------------- 1 3.1025 4.5260 4.8534 11.5272 1.0976 15.9814 2 5.5241 2.8161 1.0239 11.5272 1.0976 15.9816 3 2.6485 0.8550 6.6352 11.5272 1.0976 15.9816 4 0.2270 6.4871 2.8056 11.5272 1.0976 15.9814 5 2.6485 2.8161 2.8056 11.5272 1.0976 15.9816 6 0.2270 4.5260 6.6352 11.5272 1.0976 15.9814 7 3.1025 6.4871 1.0239 11.5272 1.0976 15.9814 8 5.5241 0.8550 4.8534 11.5272 1.0976 15.9816 9 0.7864 0.5428 0.7776 5.4722 1.1688 24.4421 10 2.0891 6.7993 4.6072 5.4734 1.1816 24.4455 11 4.9647 4.2138 3.0519 5.4734 1.1816 24.4455 12 3.6619 3.1283 6.8814 5.4722 1.1688 24.4421 13 4.9647 6.7993 6.8814 5.4734 1.1816 24.4455 14 3.6619 0.5428 3.0519 5.4722 1.1688 24.4421 15 0.7864 3.1283 4.6072 5.4722 1.1688 24.4421 16 2.0891 4.2138 0.7776 5.4734 1.1816 24.4455 -------------------------------------------------------------------------------- VACUUM CHARGE: 0.0000 VACUUM VOLUME: 0.0000 NUMBER OF ELECTRONS: 136.0000 Charge Transfer: 0.4722
MgSb (ZnSb hybrid) EOS
E0 = -49.7934727219105 V0 = 464.743672688069 K0 = 36.0609146374116 K0p = 3.58999025661542 FIT= 3.19655183762E-008
ZnSb
LATTYP: Found a simple orthorhombic cell. ALAT = 6.2872324 B/A-ratio = 1.244454778 C/A-ratio = 1.308887612
At Volume: 388.93 (experimental)
ALAT = 6.202000000 B/A-ratio = 1.248306998 C/A-ratio = 1.306030313 Zn on site 8c (x,y,z): 0.4586, 0.1128, 0.8680
Sb on site 8c (x,y,z): 0.1420, 0.0812, 0.1077
Zn on site 8c (x,y,z): 0.4598, 0.1060, 0.8731Sb on site 8c (x,y,z): 0.1416, 0.0830, 0.1094
According to BM minimum at: 404.82
ZnSb & MgSb( ZnSb hybrid)
LATTYP: Found a simple orthorhombic cell. ALAT = 6.33735678 B/A-ratio = 1.34678245 C/A-ratio = 1.35578731
At Volume: 388.93 (experimental)
ALAT = 6.202000000 B/A-ratio = 1.248306998 C/A-ratio = 1.306030313 Zn on site 8c (x,y,z): 0.4586, 0.1128, 0.8680
Sb on site 8c (x,y,z): 0.1420, 0.0812, 0.1077
Mg on site 8c (x,y,z): 0.4670 0.1239 0.8577Sb on site 8c (x,y,z): 0.1527 0.0734 0.1006
According to BM minimum at: 464.74
MgSb
Bandstructures ZnSb
gap: 0.916 eVgap: 0.046 eV
MgSb (ZnSb hybrid) bader. # X Y Z CHARGE MIN DIST ATOMIC VOL -------------------------------------------------------------------------------- 1 2.9596 1.0573 7.3692 0.5848 0.9643 9.5252 2 0.2091 7.4777 3.0731 0.5848 0.9643 9.5252 3 3.3778 5.3248 5.5190 0.5848 0.9643 9.5252 4 6.1283 3.2102 1.2229 0.5848 0.9643 9.5252 5 3.3778 7.4777 1.2229 0.5848 0.9643 9.5252 6 6.1283 1.0573 5.5190 0.5848 0.9643 9.5252 7 2.9596 3.2102 3.0731 0.5848 0.9643 9.5252 8 0.2091 5.3248 7.3692 0.5848 0.9643 9.5252 9 0.9678 0.6267 0.8647 6.4148 1.3691 48.5663 10 2.2008 7.9083 5.1608 6.4156 1.3799 48.5691 11 5.3695 4.8942 3.4313 6.4156 1.3799 48.5691 12 4.1365 3.6408 7.7274 6.4148 1.3691 48.5663 13 5.3695 7.9083 7.7274 6.4156 1.3799 48.5691 14 4.1365 0.6267 3.4313 6.4148 1.3691 48.5663 15 0.9678 3.6408 5.1608 6.4148 1.3691 48.5663 16 2.2008 4.8942 0.8647 6.4156 1.3799 48.5691 -------------------------------------------------------------------------------- VACUUM CHARGE: 0.0000 VACUUM VOLUME: 0.0000 NUMBER OF ELECTRONS: 56.0000 Charge Transfer: 1.4152
MgAs (ZnAs hybrid) EOS
E0 = -56.8213683268219 V0 = 366.183953684789 K0 = 48.5606655201809K0p = 4.22953877702706 FIT= 1.16168941378E-008
ZnAs
LATTYP: Found a simple orthorhombic cell. ALAT = 5.7510850 B/A-ratio = 1.276639034 C/A-ratio = 1.331760285
At Volume: 312.38 (experimental)
ALAT = 5.679000000 B/A-ratio = 1.281387568 C/A-ratio = 1.331044198 Zn on site 8c (x,y,z): 0.53, 0.614, 0.639
As on site 8c (x,y,z): 0.141, 0.076, 0.10
Zn on site 8c (x,y,z): 0.5395 0.6164 0.6337As on site 8c (x,y,z): 0.1367 0.0739 0.1015
According to BM minimum at: 323.403
ZnAs & MgAs (ZnAs hybrid)
LATTYP: Found a simple orthorhombic cell. ALAT = 5.827109433 B/A-ratio = 1.35933542 C/A-ratio = 1.361485925
At Volume: 312.38 (experimental)
ALAT = 5.679000000 B/A-ratio = 1.281387568 C/A-ratio = 1.331044198 Zn on site 8c (x,y,z): 0.53, 0.614, 0.639
As on site 8c (x,y,z): 0.141, 0.076, 0.10
Zn on site 8c (x,y,z): 0.5320 0.6340 0.6417As on site 8c (x,y,z): 0.1491 0.0627 0.0962
According to BM minimum at: 366.18
MgAs
Bandstructures ZnAs
gap: 1.111 eVgap: 0.297 eV
MgAs (ZnAs hybrid) bader. # X Y Z CHARGE MIN DIST ATOMIC VOL -------------------------------------------------------------------------------- 1 3.1001 5.0220 5.0911 0.5187 0.9490 8.1001 2 5.6406 2.8990 1.1243 0.5187 0.9490 8.1001 3 2.7270 1.0615 6.8092 0.5187 0.9490 8.1001 4 0.1865 6.8595 2.8424 0.5187 0.9490 8.1001 5 2.7270 2.8990 2.8424 0.5187 0.9490 8.1001 6 0.1865 5.0220 6.8092 0.5187 0.9490 8.1001 7 3.1001 6.8595 1.1243 0.5187 0.9490 8.1001 8 5.6406 1.0615 5.0911 0.5187 0.9490 8.1001 9 0.8691 0.4970 0.7632 6.4811 1.2049 37.6724 10 2.0445 7.4240 4.7300 6.4815 1.2123 37.6734 11 4.9580 4.4575 3.2036 6.4815 1.2123 37.6734 12 3.7826 3.4635 7.1703 6.4811 1.2049 37.6724 13 4.9580 7.4240 7.1703 6.4815 1.2123 37.6734 14 3.7826 0.4970 3.2036 6.4811 1.2049 37.6724 15 0.8691 3.4635 4.7300 6.4811 1.2049 37.6724 16 2.0445 4.4575 0.7632 6.4815 1.2123 37.6734 -------------------------------------------------------------------------------- VACUUM CHARGE: 0.0000 VACUUM VOLUME: 0.0000 NUMBER OF ELECTRONS: 56.0000 Charge Transfer: 1.4813
CaSb (ZnSb hybrid) EOS
E0 = -60.9100151334200 V0 = 561.523205801429 K0 = 29.4860806956417K0p = 22.4872784579244
FIT= 1.28343232849E-012
ZnSb & CaSb( ZnSb hybrid)
LATTYP: Found a simple orthorhombic cell. ALAT = 7.18491415 B/A-ratio = 1.26718982 C/A-ratio = 1.19390605
At Volume: 388.93 (experimental)
ALAT = 6.202000000 B/A-ratio = 1.248306998 C/A-ratio = 1.306030313 Zn on site 8c (x,y,z): 0.4586, 0.1128, 0.8680
Sb on site 8c (x,y,z): 0.1420, 0.0812, 0.1077
Ca on site 8c (x,y,z): 0.5028 0.1245 0.8088Sb on site 8c (x,y,z): 0.1657 0.0842 0.0447
According to VASP minimum at: 561.15
CaSb
Bandstructures ZnSb
gap: 0.686 eVgap: 0.046 eV
CaSb (ZnSb hybrid) bader.# X Y Z CHARGE MIN DIST ATOMIC VOL -------------------------------------------------------------------------------- 1 3.6124 1.1336 6.9382 6.6651 1.2880 17.2560 2 7.1650 7.9711 2.6492 6.6651 1.2880 17.2560 3 3.5725 5.6859 5.9290 6.6651 1.2880 17.2560 4 0.0199 3.4188 1.6399 6.6651 1.2880 17.2560 5 3.5725 7.9711 1.6399 6.6651 1.2880 17.2560 6 0.0199 1.1336 5.9290 6.6651 1.2880 17.2560 7 3.6124 3.4188 2.6492 6.6651 1.2880 17.2560 8 7.1650 5.6859 6.9382 6.6651 1.2880 17.2560 9 1.1908 0.7667 0.3837 6.3348 1.4033 52.8868 10 2.4016 8.3380 4.6728 6.3351 1.4071 52.8878 11 5.9941 5.3190 3.9053 6.3351 1.4071 52.8878 12 4.7833 3.7856 8.1944 6.3348 1.4033 52.8868 13 5.9941 8.3380 8.1944 6.3351 1.4071 52.8878 14 4.7833 0.7667 3.9053 6.3348 1.4033 52.8868 15 1.1908 3.7856 4.6728 6.3348 1.4033 52.8868 16 2.4016 5.3190 0.3837 6.3351 1.4071 52.8878 -------------------------------------------------------------------------------- VACUUM CHARGE: 0.0000 VACUUM VOLUME: 0.0000 NUMBER OF ELECTRONS: 104.0000 Charge Transfer: 1.3349
ZnAs & CaAs (ZnAs hybrid)At Volume: 312.38 (experimental)
ALAT = 5.679000000 B/A-ratio = 1.281387568 C/A-ratio = 1.331044198 Zn on site 8c (x,y,z): 0.53, 0.614, 0.639
As on site 8c (x,y,z): 0.141, 0.076, 0.10
Ca on site 8c (x,y,z): 0.5689 0.5770 0.6593As on site 8c (x,y,z): 0.1300 0.0982 0.0679
According to VASP minimum at: 459.90
CaAs
LATTYP: Found a simple orthorhombic cell. ALAT = 6.27525455 B/A-ratio = 1.22661508 C/A-ratio = 1.5172582
Bandstructures ZnAs
gap: 0.640 eVgap: 0.297 eV
CaAs (ZnAs hybrid) bader.# X Y Z CHARGE MIN DIST ATOMIC VOL -------------------------------------------------------------------------------- 1 3.5702 4.4410 6.2771 6.6749 1.2322 16.8163 2 5.8427 3.2563 1.5165 6.6749 1.2322 16.8164 3 2.7051 0.5924 8.0046 6.6749 1.2322 16.8164 4 0.4326 7.1050 3.2440 6.6749 1.2322 16.8163 5 2.7051 3.2563 3.2440 6.6749 1.2322 16.8164 6 0.4326 4.4410 8.0046 6.6749 1.2322 16.8163 7 3.5702 7.1050 1.5165 6.6749 1.2322 16.8163 8 5.8427 0.5924 6.2771 6.6749 1.2322 16.8164 9 0.8157 0.7564 0.6467 6.3246 1.2167 40.6687 10 2.3220 6.9409 5.4073 6.3256 1.2269 40.6731 11 5.4596 4.6051 4.1139 6.3256 1.2269 40.6731 12 3.9533 3.0922 8.8745 6.3246 1.2167 40.6687 13 5.4596 6.9409 8.8745 6.3256 1.2269 40.6731 14 3.9533 0.7564 4.1139 6.3246 1.2167 40.6687 15 0.8157 3.0922 5.4073 6.3246 1.2167 40.6687 16 2.3220 4.6051 0.6467 6.3256 1.2269 40.6731 -------------------------------------------------------------------------------- VACUUM CHARGE: 0.0000 VACUUM VOLUME: 0.0000 NUMBER OF ELECTRONS: 104.0000 Charge Transfer: 1.3251
