ABINIT程序包是基于量子力学原理和密度泛函理论,对于分子和具有周期性结构的固体,主程序采用赝势和平面波基矢的方法来计算体系的......

Lattice parameter and corresponding total free energy have been computed for cubic SrMO3 perovskites (M = Ti, Zr, Mo, Rh......

The equilibrium crystal structure parameter and bulk modulus of the SrMoO3 perovskite has been calculated with ab-initio......

采用ABINIT软件计算了在Troullier-Martins赝势条件下不同晶格常数的纤锌矿结构ZnO晶体总能,获得晶体总能与晶格常数关系的数据,根......