Limited Ferromagnetic Interactions in Monolayers of MPS(3) (M = Mn and Ni).
Limited Ferromagnetic Interactions in Monolayers of MPS(3) (M = Mn and Ni).
复制标题
DOI：
10.1021/acs.jpcc.2c00646
复制
发表时间：
2022-04-21
影响因子：
3.7
通讯作者：
Birowska, Magdalena
中科院分区：
文献类型：
--
作者：
Autieri, Carmine;Cuono, Giuseppe;Noce, Canio;Rybak, Milosz;Kotur, Kamila M.;Agrapidis, Clio Efthimia;Wohlfeld, Krzysztof;Birowska, Magdalena
本文系统地研究了三维元素掺杂过渡金属三卤代磷的两种代表性基体（MnPS3和NiPS3）的二维有序合金的电子和磁性能。对于这两个宿主，我们的DFT + U计算能够定性地再现所有实验观察到的磁耦合的比率和符号。在MnPS3和NiPS3中，所有反铁磁交换耦合的相对强度都可以用一个有效的直接交换模型来解释：它揭示了在NiPS3中，由于t2g亚壳的填充，第三邻居交换占主导地位，而在MnPS3中，由于t2g磁性的存在，第一邻居交换占主导地位。另一方面，NiPS3中最近邻的铁磁耦合只能用更复杂的超交换模型来解释，并且（也）主要是由缺乏t2g磁性触发的。对于掺杂体系，DFT + U计算表明，磁性杂质不影响在纯相中观察到的磁有序，因此，通常在这些体系中，这种元素掺杂可能不容易诱导铁磁性。然而，与宿主不同的是，第一和第二（掺杂-宿主）交换耦合具有相似的数量级。这导致在反铁磁耦合的情况下受挫，并且可能是观察到的掺杂体系的磁有序温度较低的原因之一。
We present a systematic study of the electronic and magnetic properties of two-dimensional ordered alloys, consisting of two representative hosts (MnPS3 and NiPS3) of transition metal phosphorus trichalcogenides doped with 3d elements. For both hosts, our DFT + U calculations are able to qualitatively reproduce the ratios and signs of all experimentally observed magnetic couplings. The relative strength of all antiferromagnetic exchange couplings, both in MnPS3 and in NiPS3, can successfully be explained using an effective direct exchange model: it reveals that the third-neighbor exchange dominates in NiPS3 due to the filling of the t2g subshell, whereas for MnPS3, the first-neighbor exchange prevails, owing to the presence of the t2g magnetism. On the other hand, the nearest neighbor ferromagnetic coupling in NiPS3 can only be explained using a more complex superexchange model and is (also) largely triggered by the absence of the t2g magnetism. For the doped systems, the DFT + U calculations revealed that magnetic impurities do not affect the magnetic ordering observed in the pure phases, and thus, in general in these systems, ferromagnetism may not be easily induced by such a kind of elemental doping. However, unlike for the hosts, the first and second (dopant–host) exchange couplings are of similar order of magnitude. This leads to frustration in the case of antiferromagnetic coupling and may be one of the reasons of the observed lower magnetic ordering temperature of the doped systems.
登录
查看更多内容
影响因子：
0.7
作者：
Birowska, M.;Milowska, K.;Majewski, J. A.
通讯作者：
Majewski, J. A.
影响因子：
17.1
作者：
Du, Ke-zhao;Wang, Xing-zhi;Kloc, Christian
通讯作者：
Kloc, Christian
影响因子：
2.3
作者：
CLEARY, DA;FRANCIS, AH;LIFSHITZ, E
通讯作者：
LIFSHITZ, E
影响因子：
16.6
作者：
Amoroso D;Barone P;Picozzi S
通讯作者：
Picozzi S
影响因子：
3.4
作者：
Basnet, Rabindra;Wegner, Aaron;Hu, Jin
通讯作者：
Hu, Jin