Electronic and magnetic properties of MnSnAs2
Electronic and magnetic properties of MnSnAs2
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MnSnAs2的电子和磁性能
DOI：
10.1002/pssb.200304641
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发表时间：
2003
期刊：
影响因子：
--
通讯作者：
J. Ketterson
中科院分区：
文献类型：
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作者：
Sunglae Cho;Sungyoul Choi;G. Cha;S. Hong;Yongsup Park;Hyun‐Min Park;Yunki Kim;J. Ketterson
采用垂直温度梯度凝固法合成了MnSnAs_2单晶。MnSnAs 2的晶体结构是黄铜矿，其与更熟悉的四面体配位的锌-砷材料“系谱”相关，晶格常数为a = 5.794 Ω，c = 11.365 Ω。使用实验测定的晶格常数和晶体结构，在局域密度近似（LDA）下使用全势线性缀加平面波（FLAPW）方法进行第一性原理电子结构计算。AFM态的总能量最低，表明系统中的AFM有序在0 K时是有利的。电子计算表明MnSnAs_2是金属性的。有趣的是，MnSnAs 2在TC = 328 K时表现出铁磁性。（© 2004 WILEY‐VCH Verlag GmbH & Co. KGaA，魏因海姆）
We have synthesized MnSnAs2 single crystals using the vertical temperature gradient solidification method. The crystal structure of MnSnAs2 is chalcopyrites, which are “genealogically” related to the more familiar tetrahedrally‐coordinated zinc‐blende materials, with lattice constants of a = 5.794 Å, c = 11.365 Å. Using the experimentally determined lattice constants and crystal structure, we carried out first principles electronic structure calculations, using the full‐potential linearized augmented plane wave (FLAPW) method in the local density approximation (LDA). The lowest total energies were observed for the AFM state, indicating that AFM ordering in the system is energetically favored at 0 K. We find that MnSnAs2 is metallic in the electronic calculation. Interestingly, MnSnAs2 exhibited ferromagnetism with TC = 328 K. (© 2004 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)