Scaffolds of magnetically active 3d metals in the valence electron controlled borides Ti9−xM2+xRu18B8 (M=Cr–Ni; x=0.5–1): Structutral, electronic and magnetic properties
Scaffolds of magnetically active 3d metals in the valence electron controlled borides Ti9−xM2+xRu18B8 (M=Cr–Ni; x=0.5–1): Structutral, electronic and magnetic properties
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价电子控制硼化物 Ti9−xM2+xRu18B8 (M=Cr–Ni; x=0.5–1) 中磁性活性 3d 金属的支架：结构、电子和磁性
DOI：
10.1016/j.jssc.2013.05.040
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发表时间：
2013
影响因子：
3.3
通讯作者：
B. Fokwa
中科院分区：
文献类型：
--
作者：
C. Goerens;Jakoah Brgoch;G. Miller;B. Fokwa
用电弧熔炼法制备了含Ti8Co3Ru18B8单晶的Ti9−xM2+xRu18B8(M=Cr，Co，Mn，Ni)系列多晶样品。用粉末X射线衍射仪(Rietveld精细化)、单晶X射线衍射仪(M=Co)和X射线能谱(EDX)对样品进行了表征。它们是Zn11Rh18B8结构类型的替代变体，空间群为P4/MBM(第127号)，包含一个“支架”结构单元(与M/Ti链相互作用的M-梯子)以及孤立的M/Ti-链。根据密度泛函理论计算，Ru-X(X=B，Ti，Ti/M)键相互作用在整个系列中几乎是恒定的，这是这些相结构稳定的主要原因，而M-M和Ru-M相互作用随价电子数的变化而显著变化。此外，态密度(DOS)分析预测了M=Mn和Ni的相将产生总磁矩，而不是M=Co相。磁化率测量证实了Co相是顺磁性的，而Mn相在120℃以下是亚铁磁性的，因此如预测的那样产生了磁矩。
Polycrystalline samples of the boride series Ti9−xM2+xRu18B8(M=Cr, Co, Mn, Ni) including single crystals of Ti8Co3Ru18B8have been prepared by arc-melting the elements. The phases were characterized by powder X-ray diffraction (Rietveld refinement), single-crystal X-ray diffraction (for M=Co), and energy-dispersive X-ray (EDX) analysis. They are substitutional variants of the Zn11Rh18B8structure type, space groupP4/mbm(No. 127) and contain a “scaffold” structural unit (M-ladders interacting with M/Ti-chains) as well as isolated M/Ti-chains. According to DFT calculations, the Ru–X (X=B, Ti, Ti/M) bonding interactions are nearly constant throughout the series and responsible for the structural stability of these phases, whereas the M–M and Ru–M interactions vary significantly with varying valence electron count. Furthermore, density of states (DOS) analyses predict the phases with M=Mn and Ni to develop a total magnetic moment but not the M=Co phase. Susceptibility measurements confirm the Co phase to be paramagnetic and the Mn Phase orders ferrimagnetically below 120 K and thus develops a magnetic moment, as predicted.
影响因子：
15
作者：
Fang, Junfeng;Wallikewitz, Bodo H.;Huck, Wilhelm T. S.
通讯作者：
Huck, Wilhelm T. S.