Tuneable anisotropy and magnetism in Sn2Co3S2-xSex - probed by (119)Sn Mößbauer spectroscopy and DFT studies.
Tuneable anisotropy and magnetism in Sn2Co3S2-xSex - probed by (119)Sn Mößbauer spectroscopy and DFT studies.
复制标题
Sn2Co3S2-xSex 中可调节的各向异性和磁性 - 通过 (119)Sn Mößbauer 光谱和 DFT 研究进行探测。
DOI：
10.1039/c5dt02036k
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发表时间：
2015
影响因子：
4
通讯作者：
R. Pöttgen
中科院分区：
文献类型：
--
作者：
R. Weihrich;Wenjie Yan;J. Rothballer;Philipp Peter;S. Rommel;S. Haumann;F. Winter;Christian Schwickert;R. Pöttgen
半金属（HFM）Sn 2Co 3S 2显示出迷人的S = 1/2磁性。利用系统的和局域的实验和第一性原理数据，从Se对S的替代效应出发，研究了Co Kagomé层中和层间自旋与Sn位的各向异性耦合.从固溶体Sn 2Co 3S 2-xSex的XRD数据中检索到的晶体结构变化（c/a比）的趋势通过对Sn 2Co 3SeS和迄今未知的Sn 2Co 3Se 2的DFT建模来补充。从磁化率测量的晶体结构的影响与居里温度和磁滞的变化的关系。通过（119）Sn穆斯堡尔谱学测量，深入了解了Sn位在磁性和成键中的作用。异构体位移，四极分裂，和磁超精细领域的DFT计算解释化学键，电场梯度（EFG），费米接触，和自旋极化。
The half metal (HFM) Sn2Co3S2 shows a fascinating S = 1/2 magnetism. Anisotropic coupling of spins in and between Co Kagomé layers by Sn sites is now studied from the substitution effects of S by Se by systematic and local experimental and first principles data. Trends in crystal structure changes (c/a ratio) as retrieved from XRD data on the solid solution Sn2Co3S2-xSex are complemented by DFT modelling on Sn2Co3SeS and hitherto unknown Sn2Co3Se2. The relationship of crystal structure effects with changes in Curie temperatures and magnetic hysteresis is shown from susceptibility measurements. An insight into the role of the Sn sites in magnetism and bonding is gained from (119)Sn Mössbauer spectroscopic measurements. Isomer shifts, quadrupole splitting, and magnetic hyperfine fields are interpreted by DFT calculations on chemical bonding, electric field gradients (EFG), Fermi contact, and spin polarization.