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采用基于密度泛函理论(DFT)基础上的第一性原理赝势平面波方法对MgS晶体四种构型(B1,B2,B3,B4)的体相性质进行了系统研究.计算结果表明,B1构型的晶体是间接带隙型半导体,而B2,B3和B4构型的晶体则是直接带隙型材料,其中B2构型的带隙宽度最窄,其值为0.42eV.在压力不超过200.3GPa时,B1构型的MgS晶胞是最稳定的,当压力大于该值时,会发生B1构型到B2构型的转化.
The bulk properties of four kinds of MgS crystals (B1, B2, B3, B4) have been systematically studied by the first-principle pseudopotential plane wave method based on DFT (Density Functional Theory). The calculated results show that B1 The crystal in the configuration is an indirect band gap semiconductor, whereas the B2, B3 and B4 configurations are the direct bandgap materials with the narrowest bandgap in the B2 configuration with a value of 0.42 eV. At pressures not exceeding At 200.3 GPa, the MgS unit cell in the B1 configuration is the most stable, and at pressures greater than this, conversion of the B1 configuration to the B2 configuration occurs.