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First principles study of the effects of doping with sp elements (As, Sb, Bi) and pressure on the properties of half-Heusler AuMnSn
Chemical Physics ( IF 2.3 ) Pub Date : 2019-11-20 , DOI: 10.1016/j.chemphys.2019.110635
T.C. Chibueze , A.T. Raji , C.M.I. Okoye

Extensive study of half-Heusler AuMnSn1-xZx (Z=As, Sb, Bi and 0x1) was performed using current ab initio density functional theory approach. We predict a robust ferromagnetic half-metallicity which is retained up to a pressure of 8.0 GPa for doping concentration x of 0.25. Ferromagnetic exchange coupling parameters and high Curie temperature within the mean field approximation were obtained for all the half-metals. We also predict transfer from ferromagnetic metal to ferromagnetic half-metal in half-Heusler AuMnSn at pressure of 4 GPa-12 GPa. All the ferromagnetic half-metals studied are stable up to a pressure of 15.0 GPa. We observed transition from Ruderman-Kittel-Kasuya-Yosida-type ferromagnetic exchange to superexchange antiferromagnetic interaction between the Mn atoms at As, Sb and Bi doping concentrations x of 0.81, 0.84 and 0.89 respectively. Our results are in fair agreement with available experimental results and suggests a new route to producing half metals from AuMnSn.



中文翻译:

第一原理研究掺杂sp元素(As,Sb,Bi)和压力对半霍斯勒AuMnSn性能的影响

Half-Heusler的广泛研究 金锰锡1个--XžX (Z = As,Sb,Bi和 0X1个)是使用目前的从头算密度函数理论方法进行的。我们预测,在掺杂浓度x为8.0 GPa时,铁磁性强的半金属性将保持不变。0.25。对于所有半金属,均获得了在平均场近似范围内的铁磁交换耦合参数和居里温度高。我们还预测在压力为4 GPa-12 GPa的情况下,半赫斯勒AuMnSn中的铁磁性金属向铁磁性半金属的转移。所研究的所有铁磁半金属在高达15.0 GPa的压力下都是稳定的。我们观察到从Ruderman-Kittel-Kasuya-Yosida型铁磁交换过渡到As,Sb和Bi掺杂浓度x的Mn原子之间的Mn原子之间的超交换反铁磁相互作用。分别为0.81、0.84和0.89。我们的结果与可用的实验结果完全吻合,并提出了一种从AuMnSn生产半金属的新途径。

更新日期:2019-11-21
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