Pickard CJ, Winkler B, Chen RK, Payne MC, Lee MH, Lin JS, White JA, Milman V, Vanderbilt D
Institut fur Geowissenschaften, Universitat Kiel, Olshausenstrasse 40 D-24098 Kiel, Germany.
Phys Rev Lett. 2000 Dec 11;85(24):5122-5. doi: 10.1103/PhysRevLett.85.5122.
We show that plane wave ultrasoft pseudopotential methods readily extend to the calculation of the structural properties of lanthanide and actinide containing compounds. This is demonstrated through a series of calculations performed on UO, UO2, UO3, U3O8, UC2, alpha-CeC2, CeB6, CeSe, CeO2, NdB6, TmOI, LaBi, LaTiO3, YbO, and elemental Lu.
我们表明，平面波超软赝势方法很容易扩展到含镧系和锕系化合物结构性质的计算。通过对UO、UO2、UO3、U3O8、UC2、α-CeC2、CeB6、CeSe、CeO2、NdB6、TmOI、LaBi、LaTiO3、YbO以及元素态Lu进行的一系列计算，这一点得到了证明。
