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wen_dao

铁虫 (初入文坛)

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金币: 7.8
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虫号: 689198
注册: 2009-01-07

[交流] 【求助】求助用Material studio分析出的数据怎么分析材料的带隙？

-刚开始学Material studio 软件，参考资料作出一下部分数据，不知道怎么分析带隙，参考论坛上的帖子，是用BAND structure里的数据进行分析求助各位大侠，顺便指导一下如何利用Material studio软件进行分析谢谢！！
---------------------------------------------------------------- +
  +  Spin=1 kpt= 1 (  0.500000  0.250000  0.750000) kpt-group=  1  +
  + ----------------------------------------------------------------- +
  +                                                                +
  +          1    -8.865772                                     +
  +          2    -4.060022                                     +
  +          3    -2.113193                                     +
  +          4    -1.786146                                     +
  +          5       5.192703                                     +
  +          6       6.348909                                     +
  +          7       6.491239                                     +
  +          8       6.853308                                     +
  +          9    11.354787                                     +
  +       10    12.933916                                     +
  +       11    13.373133                                     +
  +       12    14.572893                                     +
  +       13    17.141511                                     +
  +       14    17.703782                                     +
  +       15    18.487556                                     +
  +       16    18.956787                                     +
  + ----------------------------------------------------------------- +
  +  Spin=1 kpt= 2 (  0.500000  0.300000  0.700000) kpt-group=  1  +
  + ----------------------------------------------------------------- +
  +                                                                +
  +          1    -8.927199                                     +
  +          2    -4.048208                                     +
  +          3    -2.232843                                     +
  +          4    -1.402968                                     +
  +          5       4.987927                                     +
  +          6       5.775964                                     +
  +          7       6.923804                                     +
  +          8       7.535877                                     +
  +          9    10.276104                                     +
  +       10    12.507306                                     +
  +       11    13.515920                                     +
  +       12    15.332698                                     +
  +       13    16.197568                                     +
  +       14    17.989343                                     +
  +       15    18.277771                                     +
  +       16    19.186165                                     +
  + ----------------------------------------------------------------- +
  +  Spin=1 kpt= 3 (  0.500000  0.350000  0.650000) kpt-group=  1  +
  + ----------------------------------------------------------------- +
  +                                                                +
  +          1    -9.077070                                     +
  +          2    -4.117882                                     +
  +          3    -1.983497                                     +
  +          4    -0.830051                                     +
  +          5       4.672888                                     +
  +          6       5.214232                                     +
  +          7       7.664046                                     +
  +          8       8.441994                                     +
  +          9       8.675017                                     +
  +       10    12.123286                                     +
  +       11    13.366691                                     +
  +       12    13.789299                                     +
  +       13    16.898251                                     +
  +       14    17.853571                                     +
  +       15    18.298661                                     +
  +       16    18.920881                                     +
  + ----------------------------------------------------------------- +
  +  Spin=1 kpt= 4 (  0.500000  0.400000  0.600000) kpt-group=  1  +
  + ----------------------------------------------------------------- +
  +                                                                +
  +          1    -9.242729                                     +
  +          2    -4.283250                                     +
  +          3    -1.281226                                     +
  +          4    -0.319185                                     +
  +          5       4.187899                                     +
  +          6       5.059739                                     +
  +          7       6.752370                                     +
  +          8       8.738897                                     +
  +          9       9.722036                                     +
  +       10    11.507461                                     +
  +       11    12.687647                                     +
  +       12    13.253804                                     +
  +       13    15.550794                                     +
  +       14    16.175511                                     +
  +       15    19.528488                                     +
  +       16    19.804180                                     +
  + ----------------------------------------------------------------- +
  +  Spin=1 kpt= 5 (  0.500000  0.450000  0.550000) kpt-group=  1  +
  + ----------------------------------------------------------------- +
  +                                                                +
  +          1    -9.364591                                     +
  +          2    -4.425461                                     +
  +          3    -0.390391                                     +
  +          4       0.014280                                     +
  +          5       3.413630                                     +
  +          6       5.302160                                     +
  +          7       5.792556                                     +
  +          8       8.894232                                     +
  +          9    10.918336                                     +
  +       10    11.566474                                     +
  +       11    12.357339                                     +
  +       12    13.091423                                     +
  +       13    14.025724                                     +
  +       14    14.536872                                     +
  +       15    20.188068                                     +
  +       16    20.634020                                     +
  + ----------------------------------------------------------------- +
  +  Spin=1 kpt= 6 (  0.500000  0.500000  0.500000) kpt-group=  1  +
  + ----------------------------------------------------------------- +
  +                                                                +
  +          1    -9.408768                                     +
  +          2    -4.478490                                     +
  +          3       0.126200                                     +
  +          4       0.126200                                     +
  +          5       2.899927                                     +
  +          6       5.502507                                     +
  +          7       5.502507                                     +
  +          8       8.624368                                     +
  +          9    11.852928                                     +
  +       10    12.438914                                     +
  +       11    12.438915                                     +
  +       12    12.781245                                     +
  +       13    12.781245                                     +
  +       14    13.590443                                     +
  +       15    20.374635                                     +
  +       16    20.891530                                     +
  + ----------------------------------------------------------------- +
  +  Spin=1 kpt= 7 (  0.416667  0.416667  0.416667) kpt-group=  1  +
  + ----------------------------------------------------------------- +
  +                                                                +
  +          1    -9.538337                                     +
  +          2    -4.201263                                     +
  +          3       0.165912                                     +
  +          4       0.165912                                     +
  +          5       2.957809                                     +
  +          6       5.555734                                     +
  +          7       5.555734                                     +
  +          8       8.615130                                     +
  +          9    10.983885                                     +
  +       10    11.061167                                     +
  +       11    11.061167                                     +
  +       12    14.381265                                     +
  +       13    14.381265                                     +
  +       14    14.453099                                     +
  +       15    18.431696                                     +
  +       16    20.410049                                     +
  + ----------------------------------------------------------------- +
  +  Spin=1 kpt= 8 (  0.333333  0.333333  0.333333) kpt-group=  1  +
  + ----------------------------------------------------------------- +
  +                                                                +
  +          1    -9.846393                                     +
  +          2    -3.455376                                     +
  +          3       0.281104                                     +
  +          4       0.281104                                     +
  +          5       3.123645                                     +
  +          6       5.671825                                     +
  +          7       5.671825                                     +
  +          8       8.255497                                     +
  +          9       9.847694                                     +
  +       10       9.847695                                     +
  +       11    10.150477                                     +
  +       12    14.601023                                     +
  +       13    16.145524                                     +
  +       14    16.145525                                     +
  +       15    17.806547                                     +
  +       16    18.480543                                     +
  + ----------------------------------------------------------------- +
  +  Spin=1 kpt= 9 (  0.250000  0.250000  0.250000) kpt-group=  1  +
  + ----------------------------------------------------------------- +
  +                                                                +
  +          1    -10.193598                                     +
  +          2    -2.395869                                     +
  +          3       0.458208                                     +
  +          4       0.458208                                     +
  +          5       3.363597                                     +
  +          6       5.707794                                     +
  +          7       5.707794                                     +
  +          8       7.157871                                     +
  +          9       9.123104                                     +
  +       10       9.123104                                     +
  +       11    10.246615                                     +
  +       12    13.113197                                     +
  +       13    15.849213                                     +
  +       14    15.849213                                     +
  +       15    18.917536                                     +
  +       16    18.999699                                     +
  + ----------------------------------------------------------------- +
  +  Spin=1 kpt= 10 (  0.166667  0.166667  0.166667) kpt-group=  1  +
  + ----------------------------------------------------------------- +
  +                                                                +
  +          1    -10.485961                                     +
  +          2    -1.152368                                     +
  +          3       0.666252                                     +
  +          4       0.666252                                     +
  +          5       3.549407                                     +
  +          6       5.513815                                     +
  +          7       5.513815                                     +
  +          8       5.930300                                     +
  +          9       9.051933                                     +
  +       10       9.051933                                     +
  +       11    10.568273                                     +
  +       12    11.826824                                     +
  +       13    14.260885                                     +
  +       14    14.260885                                     +
  +       15    17.640277                                     +
  +       16    21.200172                                     +
  + ----------------------------------------------------------------- +

[ Last edited by freshgirl on 2009-6-19 at 22:33 ]

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