静水压力对Al14Mn2P16磁光性质影响的密度泛函理论研究

Effect of Hydrostatic Pressure on Magneto-optical Properties of Al14Mn2P16: A Density Functional Theory Study

采用第一性原理,研究不同静水压力(0~20 GPa)下Al14Mn2P16的弹性与磁光性质.计算得到基态是铁磁态.弹性稳定性判据表明该体系是稳定的.研究发现磁矩随静水压力的增加而减小.静水压力低于5 GPa时,居里温度达到184 K,随着静水压力的增加略有下降;有趣的是,当静水压力高于5 GPa时,随着静水压力的增加,居里温度急剧下降,在18 GPa时消失.同时还发现随静水压力的增加可见光范围的吸收峰有明显的蓝移,当静水压力达到20 GPa时,可见光范围的吸收峰消失.

With first-principle calculations, we investigate elastic and magneto-optical properties of Al14Mn2P16 under hydrostatic pressures(0~20 GPa). Our calculations show that the ground state is a ferromagnetic state. The system was proved stable according to the elastic stability criterion. The magnetic moment decreases with increasing hydrostatic pressure. Below 5 GPa, the system hosts Curie temperature(TC) of 184 K combine with a slightly decrease with increasing hydrostatic pressure. Furthermore, intriguingly, as external pressure furthers improves, TC drops sharply, even vanishes at 18 GPa. It was found that the absorption peak in visible optical range has obvious blue shift. As hydrostatic pressure reaches 20 GPa, absorption peak in visible optical range disappears.