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arXiv 2202.00994cond-mat.str-elcond-mat.mtrl-sci
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双超导Sr $_2$ FeReO $_6$室温铁磁性的微观起源:第一性原理和模型哈密顿研究

Microscopic Origin Of Room Temperature Ferromagnetism in a Double Perovskite Sr$_2$FeReO$_6$: a first principle and model Hamiltonian study

Shishir K. Pandey, Ashis K. Nandy, Poonam Kumari, Priya Mahadevan

摘要:

在双钙钛矿(A $_2$ BB $'$ O $_6$)中令人困惑的室温铁磁性观察,尽管具有被非磁性B $'$ -离子稀释的B-离子的磁晶格,已经对Sr $_2$ FeReO $_6$进行了检查。利用{ \it Ab-initio}自旋螺旋电子结构计算方法,在倒易空间中确定了进入扩展海森堡模型的交换相互作用,然后用Monte Carlo模拟经典求解,确定了铁磁转变温度T $_c$ .我们发现,必须考虑现场库仑相互作用在pH 6 Re网站($U$),以获得T $_c$接近实验值。对$ab$ - $initio$电子结构的分析以及适当的模型哈密顿量追踪了T $_c$与$U$的增强的起源,即在这些位点引入的增强的交换分裂。这反过来又使反铁磁交换通道不稳定,从而增强T $_c$。通过与Sr $_2$ FeMoO $_6$的情况进行对比,检查在非磁性网站的占用的作用。

英文摘要:

The puzzling observation of room temperature ferromagnetism in double perovskites (A$_2$BB$'$O$_6$), despite having the magnetic lattice of B-ions diluted by non-magnetic B$'$-ions, have been examined for Sr$_2$FeReO$_6$. {\it Ab-initio} spin spiral electronic structure calculations along various high symmetry directions in reciprocal space are used to determine the exchange interactions entering an extended Heisenberg model, which is then solved classically using Monte Carlo simulations to determine the ferromagnetic transition temperature T$_c$. We find that one must consider onsite Coulomb interactions at the nonmagnetic Re sites ($U$) in order to obtain a T$_c$ close to the experimental value. Analysis of the $ab$-$initio$ electronic structure as well as an appropriate model Hamiltonian trace the origin of enhancement in T$_c$ with $U$ to the enhanced exchange splitting that is introduced at these sites. This in turn destabilizes the antiferromagnetic exchange channels, thereby enhancing the T$_c$. The role of occupancy at the non-magnetic sites is examined by contrasting with the case of Sr$_2$FeMoO$_6$.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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