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liliangfang榮譽版主 (著名寫手)
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[求助]
關(guān)于介電函數(shù)
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frequency dependent IMAGINARY DIELECTRIC FUNCTION (RPA, no local field effects) E(ev) X Y Z XY YZ ZX -------------------------------------------------------------------------------------- 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.076875 2.454391 2.454391 2.454391 0.000000 0.000000 0.000000 0.153749 5.502298 5.502298 5.502298 0.000000 0.000000 0.000000 0.230624 10.204572 10.204572 10.204572 0.000000 0.000000 0.000000 0.307499 18.145106 18.145106 18.145106 0.000000 0.000000 0.000000 0.384373 29.610221 29.610221 29.610221 0.000000 0.000000 0.000000 0.461248 43.065525 43.065525 43.065525 0.000000 0.000000 0.000000 0.538123 56.846884 56.846884 56.846884 0.000000 0.000000 0.000000 0.614998 69.187069 69.187069 69.187069 0.000000 0.000000 0.000000 0.691872 78.730018 78.730018 78.730018 0.000000 0.000000 0.000000 0.768747 84.905275 84.905275 84.905275 0.000000 0.000000 0.000000 0.845622 87.765418 87.765418 87.765418 0.000000 0.000000 0.000000 0.922496 88.048023 88.048023 88.048023 0.000000 0.000000 0.000000 0.999371 87.243286 87.243286 87.243286 0.000000 0.000000 0.000000 1.076246 86.605012 86.605012 86.605012 0.000000 0.000000 0.000000 1.153120 86.500094 86.500094 86.500094 0.000000 0.000000 0.000000 請問介電函數(shù)的E(eV),X ,Y,Z分別代表什么,這個E是個什么量 |
第一性原理計算-tg | 計算化學-光學性質(zhì) | 光學性質(zhì)計算 |
木蟲 (正式寫手)
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E表示入射光子能量,后面的表示介電常數(shù)張量元。 | exx exy exz | | exy eyy eyz | | exz eyz ezz | 如果在主軸坐標系中,exy, exz,eyz都為0; 對于三斜,單斜,正交晶系,exx不等于eyy不等于ezz; 對于三方,六方,四方晶系,exx=eyy !=eyy 對于立方晶系,exx=eyy=ezz |


榮譽版主 (著名寫手)
榮譽版主 (著名寫手)
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你好!我的數(shù)據(jù)也是這個樣子,不知道你之后怎么處理? frequency dependent IMAGINARY DIELECTRIC FUNCTION (independent particle, no local field effects) E(ev) X Y Z XY YZ ZX -------------------------------------------------------------------------------------- 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.028019 0.002307 0.002307 0.002280 0.000025 0.000051 0.000063 0.056038 0.004616 0.004614 0.004561 0.000050 0.000102 0.000127 0.084057 0.006926 0.006924 0.006844 0.000076 0.000154 0.000190 0.112076 0.009240 0.009237 0.009130 0.000101 0.000205 0.000254 0.140095 0.011558 0.011554 0.011421 0.000126 0.000256 0.000318 0.168114 0.013882 0.013877 0.013717 0.000152 0.000308 0.000382 0.196133 0.016212 0.016206 0.016019 0.000177 0.000360 0.000446 0.224152 0.018549 0.018543 0.018328 0.000203 0.000412 0.000511 0.252170 0.020895 0.020888 0.020646 0.000229 0.000465 0.000576 0.280189 0.023251 0.023243 0.022974 0.000255 0.000518 0.000642 0.308208 0.025618 0.025610 0.025312 0.000281 0.000571 0.000708 0.336227 0.027997 0.027988 0.027662 0.000308 0.000625 0.000775 0.364246 0.030390 0.030379 0.030025 0.000334 0.000679 0.000842 0.392265 0.032796 0.032785 0.032403 0.000361 0.000734 0.000910 0.420284 0.035219 0.035207 0.034795 0.000388 0.000790 0.000979 0.448303 0.037658 0.037645 0.037204 0.000416 0.000846 0.001049 0.476322 0.040115 0.040102 0.039631 0.000443 0.000902 0.001119 |

鐵蟲 (初入文壇)
金蟲 (小有名氣)

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