24小时热门版块排行榜

返回列表

何处飘零

新虫 (小有名气)

应助: 0 (幼儿园)
金币: 33.5
帖子: 203
在线: 200.1小时
虫号: 3291226
注册: 2014-06-25
性别: GG
专业: 半导体材料

[求助] 如何计算有效质量（根据castep能带结构数据计算）求大神指导！已有2人参与

大神们，用castep算出来的能带结构数据，然后如何计算有效质量啊。谢谢大家！
（1）一般算有效质量是指哪些？电子的有效质量？空穴的有效质量？是不是还要分别算电子和空穴在不同方向上的有效质量？
（2）我用的是castep算的，希望大神们提供的方法是根据castep的结果来算有效质量
（3）请不要粘贴其它与有效质量相关的帖子的链接，那些帖子我看过了，还是没看懂。

。。例如孙?鲜δ歉鎏樱氡鹫程唇痈伊耍歉鑫颐豢炊！�
（4）如果不好在帖子里说清楚怎么算，可以回复一下，我私信你再私下学习

（5）下面是我的一些原始数据，如果还需要其它数据，请帮忙指出，谢谢

（6）很多帖子说是y对x求二阶导数，然后取倒数即可。y是能量值将eV转化为hartree, 但是这个x值到底如何得到啊。x值和能带结构图中的横坐标到底是什么关系啊。

价带
0                   -2.61E-05
0.011230389 -0.00043892
0.022460778 -0.001679759
0.033691174 -0.003713537
0.044921563 -0.006478758
0.056151952 -0.009893787
0.067382341 -0.013862839
0.078612738 -0.018302104
0.089843127 -0.023066818
0.101073516 -0.028064188
0.112303904 -0.033185915
0.123534301 -0.038287505
0.13476469 -0.04331372
0.145995079 -0.04812442
0.157225468 -0.052700014
0.168455864 -0.0569605
0.179686253 -0.060875674
0.190916642 -0.064382133
0.202147031 -0.067512531
0.21337742 -0.07024156
0.224607817 -0.07261276
0.235838206 -0.07464409
0.247068594 -0.076349428
0.258298983 -0.077783195
0.26952938 -0.078948931
0.280759769 -0.079904867
0.291990158 -0.080639574
0.303220547 -0.081208836
0.314450943 -0.081653742
0.325681332 -0.08197783
0.336911721 -0.082214025
0.34814211 -0.082402328
0.359372507 -0.082540561
0.370602896 -0.082599338
0.381833284 -0.082621924
0.391680512 -0.082616481
0.401527736 -0.082602876
0.411374963 -0.082591991
0.42122219 -0.082598794
0.431069415 -0.082605052
0.440916642 -0.082608046
0.450763869 -0.082631447
0.460611094 -0.082631447
0.470458321 -0.082631175
0.480305548 -0.082626005
0.490152773 -0.082615937
0.5                   -0.082606685
0.511230389 -0.082559882
0.522460778 -0.082501377
0.533691174 -0.08240777
0.544921563 -0.08221212
0.556151952 -0.081981095
0.567382341 -0.081652926
0.578612738 -0.081209381
0.589843127 -0.080616989
0.601073516 -0.079886635
0.612303904 -0.078935597
0.623534301 -0.077798434
0.63476469 -0.076368203
0.645995079 -0.074666676
0.657225468 -0.072638067
0.668455864 -0.070261969
0.679686253 -0.067496748
0.690916642 -0.064366895
0.702147031 -0.060833497
0.71337742 -0.056940092
0.724607817 -0.052698654
0.735838206 -0.0481334
0.747068594 -0.043299298
0.758298983 -0.038259477
0.76952938 -0.033151628
0.780759769 -0.028060106
0.791990158 -0.023073348
0.803220547 -0.018293941
0.814450943 -0.013845968
0.825681332 -0.009876916
0.836911721 -0.00646352
0.84814211 -0.003714626
0.859372507 -0.001707786
0.870602896 -0.000460961
0.881833284 -5.88E-05
0.891680512 -4.38E-05
0.901527736 -3.54E-05
0.911374963 -1.85E-05
0.92122219 -5.99E-06
0.931069415 0
0.940916642 -1.85E-05
0.950763869 -1.88E-05
0.960611094 -1.90E-06
0.970458321 -3.27E-05
0.980305548 -3.32E-05
0.990152773 -4.38E-05
1                   -2.61E-05

导带
0                   2.098287464
0.011230389 2.095997353
0.022460778 2.089144167
0.033691174 2.077829673
0.044921563 2.062268572
0.056151952 2.042629844
0.067382341 2.019220163
0.078612738 1.992348106
0.089843127 1.962374222
0.101073516 1.929634302
0.112303904 1.894494338
0.123534301 1.857326582
0.13476469 1.818500291
0.145995079 1.778379828
0.157225468 1.737315673
0.168455864 1.695680624
0.179686253 1.653758222
0.190916642 1.611905754
0.202147031 1.570441048
0.21337742 1.529663429
0.224607817 1.489862971
0.235838206 1.451333013
0.247068594 1.414352471
0.258298983 1.379209241
0.26952938 1.346129995
0.280759769 1.315374329
0.291990158 1.287166465
0.303220547 1.261729263
0.314450943 1.239253477
0.325681332 1.219909993
0.336911721 1.203870243
0.34814211 1.191261304
0.359372507 1.18218277
0.370602896 1.176690969
0.381833284 1.174848758
0.391680512 1.174860187
0.401527736 1.174851207
0.411374963 1.174886854
0.42122219 1.174887126
0.431069415 1.174886582
0.440916642 1.174881684
0.450763869 1.174880868
0.460611094 1.174844949
0.470458321 1.174844949
0.480305548 1.174871616
0.490152773 1.17486182
0.5                1.17485148
0.511230389 1.176697772
0.522460778 1.182181682
0.533691174 1.191270828
0.544921563 1.203896094
0.556151952 1.219932306
0.567382341 1.239253205
0.578612738 1.261717835
0.589843127 1.287153947
0.601073516 1.315357458
0.612303904 1.346097341
0.623534301 1.379167336
0.63476469 1.414321994
0.645995079 1.451298999
0.657225468 1.489824875
0.668455864 1.529628871
0.679686253 1.570414653
0.690916642 1.611903305
0.702147031 1.653757134
0.71337742 1.695661031
0.724607817 1.737318938
0.735838206 1.778378467
0.747068594 1.818506278
0.758298983 1.857337194
0.76952938 1.894488079
0.780759769 1.92963403
0.791990158 1.962384291
0.803220547 1.992379671
0.814450943 2.019249551
0.825681332 2.042630933
0.836911721 2.062266667
0.84814211 2.077844095
0.859372507 2.089149881
0.870602896 2.09599953
0.881833284 2.098251544
0.891680512 2.098301613
0.901527736 2.09835005
0.911374963 2.098358485
0.92122219 2.0983642
0.931069415 2.098348689
0.940916642 2.098314131
0.950763869 2.098313859
0.960611094 2.098313314
0.970458321 2.098300525
0.980305548 2.098298348
0.990152773 2.098262429
1                   2.098287464

晶胞参数，  a = 7.144607,  b = 7.144607, c = 7.144607. α=β=90°，γ=60°。

            Unit Cell
-------------------------------
      Real Lattice(A)
6.1874356  -3.5722615 0.0000000
6.1874356 3.5722615 0.0000000
0.0000000 0.0000000  19.9932869

Reciprocal Lattice(1/A)
0.5077374  -0.8794408 0.0000000
0.5077374 0.8794408 0.0000000
0.0000000 0.0000000 0.3142647