The calculation results for the lattice constant, bulk modulus, cohesive and electronic bandstructure agree with that results of ah initio pseudpotential method.
对于平衡晶格常数、体模量、结合能和能带结构的计算结果与从头算赝势方法较接近；
2
The electronic structure of a quaternary alloy has been investigated using EHT bandcalculation method.
用EHT紧束缚能带计算方法，研究了四元合金的电子结构。
3
The mechanism of pyrogallic acid depressing sulphide minerals has been discussed by means of HMO calculation, interaction energy and energy bandstructure.