Jena Anjan Kumar, Mallik Sameer Kumar, Sahu Mousam Charan, Sahoo Sandhyarani, Sahoo Ajit Kumar, Sharma Neha Kapila, Mohanty J, Gupta Sanjeev K, Ahuja Rajeev, Sahoo Satyaprakash
Laboratory for Low Dimensional Materials, Institute of Physics, Bhubaneswar, 751005 India.
Homi Bhabha National Institute, Training School Complex, Anushakti Nagar, Mumbai, 400094 India.
Sci Rep. 2022 Feb 16;12(1):2593. doi: 10.1038/s41598-022-06346-w.
Strain-mediated magnetism in 2D materials and dilute magnetic semiconductors hold multi-functional applications for future nano-electronics. Herein, First principles calculations are employed to study the influence of biaxial strain on the magnetic properties of Co-doped monolayer [Formula: see text]. The non-magnetic [Formula: see text] shows ferromagnetic signature upon Co doping due to spin polarization, which is further improved at low compressive (-2 %) and tensile (+2 %) strains. From the PDOS and spin density analysis, the opposite magnetic ordering is found to be favourable under the application of compressive and tensile strains. The double exchange interaction and p-d hybridization mechanisms make Co-doped [Formula: see text] a potential host for magnetism. More importantly, the competition between exchange and crystal field splittings, i.e. ([Formula: see text]), of the Co-atom play pivotal roles in deciding the values of the magnetic moments under applied strain. Micromagnetic simulation reveals, the ferromagnetic behavior calculated from DFT exhibits low-field magnetic reversal (190 Oe). Moreover, the spins of Co-doped [Formula: see text] are slightly tilted from the easy axis orientations showing slanted ferromagnetic hysteresis loop. The ferromagnetic nature of Co-doped [Formula: see text] suppresses beyond [Formula: see text] strain, which is reflected in terms of decrease in the coercivity in the micromagnetic simulation. The understanding of low-field magnetic reversal and spin orientations in Co-doped [Formula: see text] may pave the way for next-generation spintronics and straintronics applications.
二维材料和稀磁半导体中的应变介导磁性在未来纳米电子学中具有多功能应用。在此，采用第一性原理计算来研究双轴应变对Co掺杂单层[化学式：见原文]磁性的影响。非磁性的[化学式：见原文]在Co掺杂后由于自旋极化而呈现铁磁特征，在低压缩（-2%）和拉伸（+2%）应变下进一步增强。通过态密度（PDOS）和自旋密度分析发现，在压缩和拉伸应变作用下，相反的磁有序更有利。双交换相互作用和p-d杂化机制使Co掺杂的[化学式：见原文]成为潜在的磁性宿主。更重要的是，Co原子的交换分裂和晶体场分裂之间的竞争，即（[化学式：见原文]），在决定外加应变下的磁矩值方面起着关键作用。微磁模拟表明，从密度泛函理论（DFT）计算得到的铁磁行为表现出低场磁反转（190 Oe）。此外，Co掺杂的[化学式：见原文]的自旋从易轴方向略有倾斜，呈现出倾斜的铁磁滞回环。Co掺杂的[化学式：见原文]的铁磁性质在超过[化学式：见原文]应变时受到抑制，这在微磁模拟中表现为矫顽力的降低。对Co掺杂的[化学式：见原文]中低场磁反转和自旋取向的理解可能为下一代自旋电子学和应变电子学应用铺平道路。
