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[求助]
core level binding energy
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求助各位大神，在用dmol 计算GaN/AlN异质结时，选了properties里electrostatics，输出结果如下：请问怎么分析静电势和原子核电场梯度分布。 Density and Electric Field Gradient at nucleus [au] Ga 1 density at nucleus 0.000000 efg: xx yy zz / yz xz xy -0.0758 -0.0758 0.1517 0.0000 0.0000 0.0000 principal axis components -0.0758 -0.0758 0.1517 largest principal component 3.8139 MHz asymmetry parameter 0.0000 N 2 density at nucleus 0.000000 efg: xx yy zz / yz xz xy -0.0907 -0.0907 0.1814 0.0000 0.0000 0.0000 principal axis components -0.0907 -0.0907 0.1814 largest principal component 0.8712 MHz asymmetry parameter 0.0000 Al 3 density at nucleus 0.000000 efg: xx yy zz / yz xz xy -0.0109 -0.0109 0.0219 0.0000 0.0000 0.0000 principal axis components -0.0109 -0.0109 0.0219 largest principal component 0.7542 MHz asymmetry parameter 0.0000 N 4 density at nucleus 0.000000 efg: xx yy zz / yz xz xy 0.0174 0.0174 -0.0348 0.0000 0.0000 0.0000 principal axis components -0.0348 0.0174 0.0174 largest principal component 0.1671 MHz asymmetry parameter 0.0000 Al 5 density at nucleus 0.000000 efg: xx yy zz / yz xz xy 0.0025 0.0025 -0.0051 0.0000 0.0000 0.0000 principal axis components -0.0051 0.0025 0.0025 largest principal component 0.1754 MHz asymmetry parameter 0.0000 N 6 density at nucleus 0.000000 efg: xx yy zz / yz xz xy 0.0253 0.0253 -0.0506 0.0000 0.0000 0.0000 principal axis components -0.0506 0.0253 0.0253 largest principal component 0.2432 MHz asymmetry parameter 0.0000 Al 7 density at nucleus 0.000000 efg: xx yy zz / yz xz xy -0.0018 -0.0018 0.0036 0.0000 0.0000 0.0000 principal axis components -0.0018 -0.0018 0.0036 largest principal component 0.1234 MHz asymmetry parameter 0.0000 N 8 density at nucleus 0.000000 efg: xx yy zz / yz xz xy 0.0229 0.0229 -0.0458 0.0000 0.0000 0.0000 principal axis components -0.0458 0.0229 0.0229 largest principal component 0.2198 MHz asymmetry parameter 0.0000 Al 9 density at nucleus 0.000000 efg: xx yy zz / yz xz xy 0.0029 0.0029 -0.0059 0.0000 0.0000 0.0000 principal axis components -0.0059 0.0029 0.0029 largest principal component 0.2020 MHz asymmetry parameter 0.0000 N 10 density at nucleus 0.000000 efg: xx yy zz / yz xz xy 0.0274 0.0274 -0.0548 0.0000 0.0000 0.0000 principal axis components -0.0548 0.0274 0.0274 largest principal component 0.2632 MHz asymmetry parameter 0.0000 Al 11 density at nucleus 0.000000 efg: xx yy zz / yz xz xy 0.0005 0.0005 -0.0011 0.0000 0.0000 0.0000 principal axis components -0.0011 0.0005 0.0005 largest principal component 0.0369 MHz asymmetry parameter 0.0000 N 12 density at nucleus 0.000000 efg: xx yy zz / yz xz xy 0.0259 0.0259 -0.0517 0.0000 0.0000 0.0000 principal axis components -0.0517 0.0259 0.0259 largest principal component 0.2483 MHz asymmetry parameter 0.0000 Al 13 density at nucleus 0.000000 efg: xx yy zz / yz xz xy 0.0025 0.0025 -0.0050 0.0000 0.0000 0.0000 principal axis components -0.0050 0.0025 0.0025 largest principal component 0.1711 MHz asymmetry parameter 0.0000 N 14 density at nucleus 0.000000 efg: xx yy zz / yz xz xy 0.0276 0.0276 -0.0551 0.0000 0.0000 0.0000 principal axis components -0.0551 0.0276 0.0276 largest principal component 0.2647 MHz asymmetry parameter 0.0000 Al 15 density at nucleus 0.000000 efg: xx yy zz / yz xz xy 0.0008 0.0008 -0.0017 0.0000 0.0000 0.0000 principal axis components -0.0017 0.0008 0.0008 largest principal component 0.0578 MHz asymmetry parameter 0.0000 N 16 density at nucleus 0.000000 efg: xx yy zz / yz xz xy 0.0262 0.0262 -0.0524 0.0000 0.0000 0.0000 principal axis components -0.0524 0.0262 0.0262 largest principal component 0.2518 MHz asymmetry parameter 0.0000 Al 17 density at nucleus 0.000000 efg: xx yy zz / yz xz xy 0.0007 0.0007 -0.0014 0.0000 0.0000 0.0000 principal axis components -0.0014 0.0007 0.0007 largest principal component 0.0490 MHz asymmetry parameter 0.0000 N 18 density at nucleus 0.000000 efg: xx yy zz / yz xz xy 0.0258 0.0258 -0.0516 0.0000 0.0000 0.0000 principal axis components -0.0516 0.0258 0.0258 largest principal component 0.2477 MHz asymmetry parameter 0.0000 Al 19 density at nucleus 0.000000 efg: xx yy zz / yz xz xy -0.0014 -0.0014 0.0027 0.0000 0.0000 0.0000 principal axis components -0.0014 -0.0014 0.0027 largest principal component 0.0947 MHz asymmetry parameter 0.0000 N 20 density at nucleus 0.000000 efg: xx yy zz / yz xz xy 0.0236 0.0236 -0.0471 0.0000 0.0000 0.0000 principal axis components -0.0471 0.0236 0.0236 largest principal component 0.2264 MHz asymmetry parameter 0.0000 Al 21 density at nucleus 0.000000 efg: xx yy zz / yz xz xy -0.0039 -0.0039 0.0078 0.0000 0.0000 0.0000 principal axis components -0.0039 -0.0039 0.0078 largest principal component 0.2685 MHz asymmetry parameter 0.0000 N 22 density at nucleus 0.000000 efg: xx yy zz / yz xz xy 0.0241 0.0241 -0.0482 0.0000 0.0000 0.0000 principal axis components -0.0482 0.0241 0.0241 largest principal component 0.2314 MHz asymmetry parameter 0.0000 Al 23 density at nucleus 0.000000 efg: xx yy zz / yz xz xy -0.0082 -0.0082 0.0164 0.0000 0.0000 0.0000 principal axis components -0.0082 -0.0082 0.0164 largest principal component 0.5636 MHz asymmetry parameter 0.0000 N 24 density at nucleus 0.000000 efg: xx yy zz / yz xz xy 0.0754 0.0754 -0.1509 0.0000 0.0000 0.0000 principal axis components -0.1509 0.0754 0.0754 largest principal component 0.7247 MHz asymmetry parameter 0.0000 Ga 25 density at nucleus 0.000000 efg: xx yy zz / yz xz xy -0.0725 -0.0725 0.1450 0.0000 0.0000 0.0000 principal axis components -0.0725 -0.0725 0.1450 largest principal component 3.6446 MHz asymmetry parameter 0.0000 N 26 density at nucleus 0.000000 efg: xx yy zz / yz xz xy -0.0250 -0.0250 0.0501 0.0000 0.0000 0.0000 principal axis components -0.0250 -0.0250 0.0501 largest principal component 0.2405 MHz asymmetry parameter 0.0000 Ga 27 density at nucleus 0.000000 efg: xx yy zz / yz xz xy -0.0827 -0.0827 0.1655 0.0000 0.0000 0.0000 principal axis components -0.0827 -0.0827 0.1655 largest principal component 4.1601 MHz asymmetry parameter 0.0000 N 28 density at nucleus 0.000000 efg: xx yy zz / yz xz xy -0.0280 -0.0280 0.0559 0.0000 0.0000 0.0000 principal axis components -0.0280 -0.0280 0.0559 largest principal component 0.2686 MHz asymmetry parameter 0.0000 Ga 29 density at nucleus 0.000000 efg: xx yy zz / yz xz xy -0.0919 -0.0919 0.1837 0.0000 0.0000 0.0000 principal axis components -0.0919 -0.0919 0.1837 largest principal component 4.6196 MHz asymmetry parameter 0.0000 N 30 density at nucleus 0.000000 efg: xx yy zz / yz xz xy -0.0345 -0.0345 0.0689 0.0000 0.0000 0.0000 principal axis components -0.0345 -0.0345 0.0689 largest principal component 0.3311 MHz asymmetry parameter 0.0000 Ga 31 density at nucleus 0.000000 efg: xx yy zz / yz xz xy -0.0884 -0.0884 0.1769 0.0000 0.0000 0.0000 principal axis components -0.0884 -0.0884 0.1769 largest principal component 4.4463 MHz asymmetry parameter 0.0000 N 32 density at nucleus 0.000000 efg: xx yy zz / yz xz xy -0.0349 -0.0349 0.0699 0.0000 0.0000 0.0000 principal axis components -0.0349 -0.0349 0.0699 largest principal component 0.3355 MHz asymmetry parameter 0.0000 Ga 33 density at nucleus 0.000000 efg: xx yy zz / yz xz xy -0.0919 -0.0919 0.1838 0.0000 0.0000 0.0000 principal axis components -0.0919 -0.0919 0.1838 largest principal component 4.6202 MHz asymmetry parameter 0.0000 N 34 density at nucleus 0.000000 efg: xx yy zz / yz xz xy -0.0369 -0.0369 0.0738 0.0000 0.0000 0.0000 principal axis components -0.0369 -0.0369 0.0738 largest principal component 0.3544 MHz asymmetry parameter 0.0000 Ga 35 density at nucleus 0.000000 efg: xx yy zz / yz xz xy -0.0897 -0.0897 0.1793 0.0000 0.0000 0.0000 principal axis components -0.0897 -0.0897 0.1793 largest principal component 4.5080 MHz asymmetry parameter 0.0000 N 36 density at nucleus 0.000000 efg: xx yy zz / yz xz xy -0.0362 -0.0362 0.0724 0.0000 0.0000 0.0000 principal axis components -0.0362 -0.0362 0.0724 largest principal component 0.3475 MHz asymmetry parameter 0.0000 Ga 37 density at nucleus 0.000000 efg: xx yy zz / yz xz xy -0.0921 -0.0921 0.1841 0.0000 0.0000 0.0000 principal axis components -0.0921 -0.0921 0.1841 largest principal component 4.6288 MHz asymmetry parameter 0.0000 N 38 density at nucleus 0.000000 efg: xx yy zz / yz xz xy -0.0371 -0.0371 0.0743 0.0000 0.0000 0.0000 principal axis components -0.0371 -0.0371 0.0743 largest principal component 0.3567 MHz asymmetry parameter 0.0000 Ga 39 density at nucleus 0.000000 efg: xx yy zz / yz xz xy -0.0901 -0.0901 0.1802 0.0000 0.0000 0.0000 principal axis components -0.0901 -0.0901 0.1802 largest principal component 4.5308 MHz asymmetry parameter 0.0000 N 40 density at nucleus 0.000000 efg: xx yy zz / yz xz xy -0.0361 -0.0361 0.0722 0.0000 0.0000 0.0000 principal axis components -0.0361 -0.0361 0.0722 largest principal component 0.3466 MHz asymmetry parameter 0.0000 Ga 41 density at nucleus 0.000000 efg: xx yy zz / yz xz xy -0.0917 -0.0917 0.1834 0.0000 0.0000 0.0000 principal axis components -0.0917 -0.0917 0.1834 largest principal component 4.6115 MHz asymmetry parameter 0.0000 N 42 density at nucleus 0.000000 efg: xx yy zz / yz xz xy -0.0362 -0.0362 0.0725 0.0000 0.0000 0.0000 principal axis components -0.0362 -0.0362 0.0725 largest principal component 0.3482 MHz asymmetry parameter 0.0000 Ga 43 density at nucleus 0.000000 efg: xx yy zz / yz xz xy -0.0896 -0.0896 0.1792 0.0000 0.0000 0.0000 principal axis components -0.0896 -0.0896 0.1792 largest principal component 4.5044 MHz asymmetry parameter 0.0000 N 44 density at nucleus 0.000000 efg: xx yy zz / yz xz xy -0.0343 -0.0343 0.0686 0.0000 0.0000 0.0000 principal axis components -0.0343 -0.0343 0.0686 largest principal component 0.3297 MHz asymmetry parameter 0.0000 Ga 45 density at nucleus 0.000000 efg: xx yy zz / yz xz xy -0.0860 -0.0860 0.1719 0.0000 0.0000 0.0000 principal axis components -0.0860 -0.0860 0.1719 largest principal component 4.3223 MHz asymmetry parameter 0.0000 N 46 density at nucleus 0.000000 efg: xx yy zz / yz xz xy -0.0307 -0.0307 0.0614 0.0000 0.0000 0.0000 principal axis components -0.0307 -0.0307 0.0614 largest principal component 0.2950 MHz asymmetry parameter 0.0000 Ga 47 density at nucleus 0.000000 efg: xx yy zz / yz xz xy -0.0833 -0.0833 0.1667 0.0000 0.0000 0.0000 principal axis components -0.0833 -0.0833 0.1667 largest principal component 4.1899 MHz asymmetry parameter 0.0000 N 48 density at nucleus 0.000000 efg: xx yy zz / yz xz xy -0.0286 -0.0286 0.0572 0.0000 0.0000 0.0000 principal axis components -0.0286 -0.0286 0.0572 largest principal component 0.2749 MHz asymmetry parameter 0.0000 还有怎么得到每一层N原子的core level binding energy，看文献有图如下：  |
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2楼2013-12-02 09:43:29