A2BFeO6 双包晶中的磁性和磁致动力学：通过蒙特卡罗模拟和 Ab initio 计算分析 A 和 B 位点变化的影响

IF 2.1 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER Solid State Communications Pub Date : 2024-10-24 DOI:10.1016/j.ssc.2024.115732

M. Bessimou, R. Masrour

引用次数: 0

摘要

我们采用蒙特卡罗模拟和密度泛函理论（DFT）相结合的方法研究了双包晶石 Sr2FeOsO6、Sr2FeCoO6、Dy2FeOsO6 和 Dy2FeCoO6 的磁性和磁致性。交换耦合是通过 DFT 计算得出的。在 Fe³⁺ 和 Os⁵⁺ 离子之间强烈的反铁磁交换相互作用的驱动下，Sr2FeOsO6 在 50 和 150 K 时表现出两种跃迁的反铁磁有序性。与此相反，Sr2FeCoO6 在 75 K 附近显示出铁磁性，只有一个转变，这归因于 Co2⁺和 Fe³⁺ 离子之间的铁磁耦合。在含稀土的化合物中，Dy2FeOsO6 表现出复杂的磁有序性，在大约 20 K 和 140 K 有转变，这是受 Dy³⁺ 离子的强自旋轨道耦合的影响。同样，Dy2FeCoO6 在大约 60 K 和 170 K 时出现两个转变，反映了涉及 Dy³⁺、Co2⁺ 和 Fe³⁺ 离子的铁磁和反铁磁相互作用的混合。在 50 K 的 5 T 磁场下，Sr2FeOsO6 的磁熵变化峰值 ΔSm 为 0.22 J/kg.K，而 Sr2FeCoO6 在 75 K 时的峰值更宽，ΔSm 为 1.5 J/kg-K。Dy2FeOsO6 在 20 K 和 140 K 时出现明显的 ΔSm 峰，在 5 T 磁场下达到 1.9 J/kg-K。Dy2FeCoO6 在 60 K 时的 ΔSm 最高，达到 4.0 J/kg-K。

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Magnetic and magnetocaloric dynamics in A2BFeO6 double perovskites: Impact of A and B site variations analyzed through Monte Carlo simulation and Ab initio calculations

We investigate the magnetic and magnetocaloric properties of the double perovskites

{S r}_{2} F e O s O_{6}, {S r}_{2} F e C o O_{6} {, D y}_{2} F e O s O_{6}

and

{D y}_{2} F e C o O_{6}

using a combination of Monte Carlo simulations and Density Functional Theory (DFT). The exchange couplings were calculated using DFT.

{S r}_{2} F e O s O_{6}

exhibits antiferromagnetic ordering with two transitions at 50 and 150 K, driven by strong antiferromagnetic exchange interactions between Fe³⁺ and Os⁵⁺ ions. In contrast,

{S r}_{2} F e C o O_{6}

shows ferrimagnetic behavior with a single transition around 75 K, attributed to ferromagnetic coupling between Co²⁺ and Fe³⁺ ions. For the rare-earth-containing compounds,

{D y}_{2} F e O s O_{6}

demonstrates complex magnetic ordering with transitions at approximately 20 K and 140 K, influenced by the strong spin-orbit coupling of Dy³⁺ ions. Similarly,

{D y}_{2} F e C o O_{6}

exhibits two transitions at around 60 K and 170 K, reflecting a mix of ferromagnetic and antiferromagnetic interactions involving Dy³⁺, Co²⁺, and Fe³⁺ ions.

{S r}_{2} F e O s O_{6}

shows a peak magnetic entropy change

Δ S_{m}

of 0.22 J/kg.K under a 5 T field at 50 K, while

{S r}_{2} F e C o O_{6}

exhibits a broader peak at 75 K with

Δ S_{m}

of 1.5 J/kg·K.

{D y}_{2} F e O s O_{6}

presents significant

Δ S_{m}

peaks at 20 K and 140 K, reaching 1.9 J/kg·K under a 5 T field.

{D y}_{2} F e C o O_{6}

displays the highest

Δ S_{m}

of 4.0 J/kg·K at 60 K.

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来源期刊

Solid State Communications 物理-物理：凝聚态物理

CiteScore

3.40

自引率

4.80%

发文量

287

审稿时长

51 days

期刊介绍： Solid State Communications is an international medium for the publication of short communications and original research articles on significant developments in condensed matter science, giving scientists immediate access to important, recently completed work. The journal publishes original experimental and theoretical research on the physical and chemical properties of solids and other condensed systems and also on their preparation. The submission of manuscripts reporting research on the basic physics of materials science and devices, as well as of state-of-the-art microstructures and nanostructures, is encouraged. A coherent quantitative treatment emphasizing new physics is expected rather than a simple accumulation of experimental data. Consistent with these aims, the short communications should be kept concise and short, usually not longer than six printed pages. The number of figures and tables should also be kept to a minimum. Solid State Communications now also welcomes original research articles without length restrictions. The Fast-Track section of Solid State Communications is the venue for very rapid publication of short communications on significant developments in condensed matter science. The goal is to offer the broad condensed matter community quick and immediate access to publish recently completed papers in research areas that are rapidly evolving and in which there are developments with great potential impact.