1 / 17

Electron-Poor Materials Research Group Meeting Jan. 27, 2011

Join the Theory-CaAs group as they explore hexagonal hybrid structures, equations of state, band structures, and atomic parameters. The group modifies the CaAs crystal by replacing elements to create hybrid structures, like MgSb with Mg replacing Zn. Structures are minimized using EOS, band structures are calculated, and Bader analysis is performed. Explore the varied properties and atomic arrangements through detailed data and analysis.

preston-bishop
Télécharger la présentation

Electron-Poor Materials Research Group Meeting Jan. 27, 2011

An Image/Link below is provided (as is) to download presentation Download Policy: Content on the Website is provided to you AS IS for your information and personal use and may not be sold / licensed / shared on other websites without getting consent from its author. Content is provided to you AS IS for your information and personal use only. Download presentation by click this link. While downloading, if for some reason you are not able to download a presentation, the publisher may have deleted the file from their server. During download, if you can't get a presentation, the file might be deleted by the publisher.

E N D

Presentation Transcript

  1. Electron poor materials research group Group meeting Jan 27, 2011 Theory- CaAs Hexagonal hybrid Structures; Equations of State. Bandstructures and atomic parameters.

  2. Procedure • The CaAs 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 • For instance in MgSb all Zn’s in the ZnSb structure have been replaced by Mg. • Structure is minimized via EOS. • Bandstructures are calculated • Bader analysis is performed.

  3. CaAs EOS E0 = -53.0092871219950 V0 = 320.123481070088 K0 = 45.9202945896703 K0p = -0.675468778629046 FIT= 4.1226835735E-011

  4. Bandstructure CaAs gap: metal

  5. CaAs bader. # X Y Z CHARGE MIN DIST ATOMIC VOL -------------------------------------------------------------------------------- 1 2.5125 0.0000 0.0000 6.6434 1.2738 15.2254 2 6.6484 2.1759 0.0000 6.6434 1.2738 15.2254 3 2.6961 4.6698 0.0000 6.6428 1.2766 15.2179 4 5.1455 0.0000 2.9579 6.6320 1.2904 15.5396 5 5.3320 4.4561 2.9579 6.6320 1.2904 15.5396 6 1.3796 2.3896 2.9579 6.6324 1.2892 15.5436 7 0.0000 0.0000 1.6871 6.3468 1.2400 37.8998 8 0.0000 0.0000 4.2287 6.3775 1.2708 38.0314 9 0.0000 4.5638 1.3076 6.3371 1.2768 37.7167 10 0.0000 4.5638 4.6082 6.3877 1.3076 38.2291 11 3.9524 2.2819 4.6082 6.3803 1.2768 38.1839 12 3.9524 2.2819 1.3076 6.3448 1.2768 37.7710 -------------------------------------------------------------------------------- VACUUM CHARGE: 0.0000 VACUUM VOLUME: 0.0000 NUMBER OF ELECTRONS: 78.0000 Charge Transfer: 1.3566

  6. MgSb (CaAs hybrid) EOS E0 = -36.4810497791440 V0 = 329.199300935605 K0 = 43.7301698290606 K0p = 4.26940986498231 FIT= 2.974874053E-012

  7. Bandstructures CaAs - MgSb_h gap: metal

  8. MgSb (CaAs hybrid) bader. # X Y Z CHARGE MIN DIST ATOMIC VOL -------------------------------------------------------------------------------- 1 2.5647 0.0000 0.0000 0.5446 1.0246 8.8991 2 6.4118 2.2211 0.0000 0.5446 1.0246 8.8991 3 2.5647 4.4423 0.0000 0.5446 1.0246 8.8991 4 5.1295 0.0000 3.2105 0.5446 1.0246 8.8984 5 5.1295 4.4423 3.2105 0.5446 1.0246 8.8984 6 1.2824 2.2211 3.2105 0.5445 1.0246 8.8984 7 0.0000 0.0000 1.6052 6.4554 1.5755 45.9677 8 0.0000 0.0000 4.8157 6.4554 1.5755 45.9677 9 0.0000 4.4423 1.6052 6.4772 1.5755 46.2052 10 0.0000 4.4423 4.8157 6.4337 1.5755 45.7304 11 3.8471 2.2211 4.8157 6.4337 1.5755 45.7305 12 3.8471 2.2211 1.6052 6.4772 1.5755 46.2051 -------------------------------------------------------------------------------- VACUUM CHARGE: 0.0000 VACUUM VOLUME: 0.0000 NUMBER OF ELECTRONS: 42.0000 Charge Transfer: 1.4554

  9. MgAs (CaAs hybrid) EOS E0 = -42.4202320965093 V0 = 256.480822813591 K0 = 58.6307608321754 K0p = 4.74461719787865 FIT= 2.934799957E-011

  10. Bandstructures CaAs - MgAs_h gap: metal

  11. MgAs (CaAs hybrid) bader. # X Y Z CHARGE MIN DIST ATOMIC VOL -------------------------------------------------------------------------------- 1 2.3883 0.0000 0.0000 0.4638 0.9779 7.3553 2 5.9706 2.0683 0.0000 0.4638 0.9779 7.3553 3 2.3883 4.1366 0.0000 0.4639 0.9779 7.3564 4 4.7765 0.0000 2.8846 0.4639 0.9779 7.3564 5 4.7765 4.1366 2.8846 0.4639 0.9779 7.3564 6 1.1941 2.0683 2.8846 0.4638 0.9779 7.3553 7 0.0000 0.0000 1.4423 6.5362 1.4080 35.3912 8 0.0000 0.0000 4.3269 6.5361 1.4080 35.3910 9 0.0000 4.1366 1.4423 6.5362 1.4080 35.3913 10 0.0000 4.1366 4.3269 6.5362 1.4080 35.3909 11 3.5824 2.0683 4.3269 6.5361 1.4080 35.3909 12 3.5824 2.0683 1.4423 6.5361 1.4080 35.3906 -------------------------------------------------------------------------------- VACUUM CHARGE: 0.0000 VACUUM VOLUME: 0.0000 NUMBER OF ELECTRONS: 42.0000 Charge Transfer: 1.5362

  12. ZnAs (CaAs hybrid) EOS E0 = -34.6214443662102 V0 = 234.501216569079 K0 = 64.6163755102725 K0p = 6.08931822125233 FIT = 4.85451090882E-011

  13. Bandstructures CaAs - ZnAs_h gap: metal

  14. ZnAs (CaAs hybrid) bader. # X Y Z CHARGE MIN DIST ATOMIC VOL -------------------------------------------------------------------------------- 1 2.2802 0.0000 0.0000 11.5179 1.1924 15.5171 2 5.7046 1.9747 0.0000 11.5179 1.1924 15.5171 3 2.2823 3.9530 0.0000 11.5175 1.1941 15.5153 4 4.5648 0.0000 2.8899 11.5178 1.1921 15.5167 5 4.5623 3.9533 2.8899 11.5178 1.1921 15.5167 6 1.1399 1.9744 2.8899 11.5176 1.1942 15.5161 7 0.0000 0.0000 1.4448 5.4866 1.4078 23.5745 8 0.0000 0.0000 4.3349 5.4788 1.4078 23.5247 9 0.0000 3.9518 1.4450 5.4744 1.4078 23.5251 10 0.0000 3.9518 4.3347 5.4895 1.4078 23.6264 11 3.4223 1.9759 4.3347 5.4895 1.4078 23.6265 12 3.4223 1.9759 1.4450 5.4744 1.4078 23.5250 -------------------------------------------------------------------------------- VACUUM CHARGE: 0.0000 VACUUM VOLUME: 0.0000 NUMBER OF ELECTRONS: 102.0000 Charge Transfer: 0.4821

  15. ZnSb (CaAs hybrid) EOS E0 = -30.7943281497389 V0 = 290.754638985455 K0 = 49.1997193569973 K0p = 5.54505882676240 FIT = 4.6467748883E-010

  16. Bandstructures CaAs - ZnAs_h gap: metal

  17. ZnAs (CaAs hybrid) bader. # X Y Z CHARGE MIN DIST ATOMIC VOL -------------------------------------------------------------------------------- 1 2.4090 0.0000 0.0000 11.5528 1.2782 19.3231 2 6.0252 2.0863 0.0000 11.5528 1.2782 19.3231 3 2.4103 4.1748 0.0000 11.5529 1.2793 19.3246 4 4.8190 0.0000 3.2116 11.5528 1.2786 19.3238 5 4.8203 4.1734 3.2116 11.5528 1.2786 19.3238 6 1.2054 2.0878 3.2116 11.5527 1.2786 19.3234 7 0.0000 0.0000 1.6062 5.4397 1.5204 29.0626 8 0.0000 0.0000 4.8170 5.4547 1.5218 29.2078 9 0.0000 4.1741 1.6055 5.4479 1.5219 29.1427 10 0.0000 4.1741 4.8177 5.4465 1.5219 29.1286 11 3.6149 2.0870 4.8177 5.4547 1.5219 29.2081 12 3.6149 2.0870 1.6055 5.4398 1.5219 29.0632 -------------------------------------------------------------------------------- VACUUM CHARGE: 0.0000 VACUUM VOLUME: 0.0000 NUMBER OF ELECTRONS: 102.0000 Charge Transfer: 0.4472

More Related