• Alex Zungerのpseudopotential orbital radii table
    • 原子のpseudopotentialから半径を求めたもの。Shannonの経験的イオン半径のように結合距離を推定するのには使えないが、化合物がどの構造を取るかを予測する場合には、イオン半径や原子価を使った方法よりは成功率が高い。AB, A2BX4系でZungerのグループが論文を書いている。
    • orbital radii table taken from: Alex Zunger, Systematization of the stable crystal structure of all AB-type binary compounds: A pseudopotential orbial-radii approach, Phys. Rev. B, 22, 5839-5872, 1980.
    • A2BX4 system: X. Zhang and A. Zunger, Diagrammatic separation of different crystal structures A2BX4 compounds without energy minimization: A pseudopotential orbital radii approach, Advanced Functional Materials, 20, 1944-1952, 2010.
atomrsrprdrs+rprs+rp+rd
Li0.9850.62501.611.61
Be0.640.4401.081.08
B0.480.31500.7950.795
C0.390.2500.640.64
N0.330.2100.540.54
O0.2850.1800.4650.465
F0.250.15500.4050.405
Ne0.220.1400.360.36
Na1.101.5502.652.65
Mg0.901.1302.032.03
Al0.770.90501.6751.675
Si0.680.7401.421.42
P0.600.6401.241.24
S0.540.5601.11.1
Cl0.500.5101.011.01
Ar0.460.4600.920.92
K1.542.150.373.694.06
Ca1.321.680.3433.34
Sc1.221.530.312.753.06
Ti1.151.430.282.582.86
V1.091.340.262.432.69
Cr1.071.370.252.442.69
Mn0.991.230.232.222.45
Fe0.951.160.222.112.33
Co0.921.100.212.022.23
Ni0.961.220.1952.182.375
Cu0.881.160.1852.042.225
Zn0.821.060.1751.882.055
Ga0.760.9350.171.6951.865
Ge0.720.840.161.561.72
As0.870.7450.1551.6151.77
Se0.6150.670.151.2851.435
Br0.580.620.1431.21.343
Kr0.560.600.1381.161.298
Rb1.672.430.714.14.81
Sr1.421.790.6333.213.843
Y1.321.620.582.943.52
Zr1.2651.560.542.8253.365
Nb1.231.530.512.763.27
Mo1.221.500.492.723.21
Tc1.161.490.4552.653.105
Ru1.1451.460.452.6053.055
Rh1.111.410.422.522.94
Pd1.081.370.402.452.85
Ag1.0451.330.3852.3752.76
Cd0.9851.230.372.2152.585
In0.941.110.362.052.41
Sn0.881.000.3451.882.225
Sb0.830.9350.3351.7652.1
Te0.790.880.3251.671.995
I0.7550.830.3151.5851.9
Xe0.750.810.3051.561.865
Cs1.710.2601.971.97
Ba1.5151.8870.943.4024.342
La1.3751.7050.8743.083.954
Hf1.301.610.632.913.54
Ta1.251.540.6052.793.395
W1.221.5150.592.7353.325
Re1.191.490.5652.683.245
Os1.171.480.5432.653.193
Ir1.161.4680.5262.6283.154
Pt1.241.460.512.73.21
Au1.211.450.4882.663.148
Hg1.071.340.4752.412.885
Tl1.0151.220.4632.2352.698
Pb0.961.130.452.092.54
Bi0.921.0770.4381.9972.435
Po0.881.020.4251.92.325
At0.850.980.4751.832.305
Rn0.840.940.4051.782.185

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Last-modified: 2013-01-04 (金) 11:12:04 (1781d)