论文标题

从头算理论描述的磁性材料中相变的热量效应:电子胶和波动的本地力矩

Caloric effects around phase transitions in magnetic materials described by ab initio theory: The electronic glue and fluctuating local moments

论文作者

Mendive-Tapia, Eduardo, Staunton, Julie B.

论文摘要

我们描述了具有不连续(一阶)和连续(二阶)磁相变的材料中的磁性,巴罗和弹性效应(MCE,BCE和ECES)。我们从本地矩(DLM)方面对材料相互作用电子的概述理论为这些过渡的驱动因素产生了明确的机制,在这里,我们在三种案例研究中研究了相关的热量效应,在这两种类型的过渡都很明显。我们较早的工作描述了Ferh的磁相图和大型MCE。在这里,我们介绍了其实质性公元前和ECE的计算。我们描述了肾上腺素的MCE,并发现与等温熵($ΔS_{ISO} $)的实验值和绝热温度($ΔT_{AD} $)在较大温度跨度和不同施加的磁场值的变化中发生了很好的一致性。我们检查了$ΔS_{ISO} $和$ΔT_{AD} $的最佳值的条件,该条件符合Clausius -Clapeyron分析,我们用来提出一个有希望的弹性冷却循环,这是由于对温度和双二种情况的不寻常依赖性而引起的有希望的弹性冷却周期。我们解释了如何通过利用复杂的拉伸应变 - 温度磁相图来保持$ΔS_{ISO} $和$ΔT_{AD} $如何保持大,我们早些时候预测了该材料的预测,并提出滞一部分将从一半的热量循环中缺少。这种丰富而复杂的行为源于MN当地时刻之间相互作用的沮丧性。

We describe magneto-, baro- and elastocaloric effects (MCEs, BCEs and eCEs) in materials which possess both discontinuous (first-order) and continuous (second-order) magnetic phase transitions. Our ab initio theory of the interacting electrons of materials in terms of disordered local moments (DLMs) has produced explicit mechanisms for the drivers of these transitions and here we study associated caloric effects in three case studies where both types of transition are evident. Our earlier work had described FeRh's magnetic phase diagram and large MCE. Here we present calculations of its substantial BCE and eCE. We describe the MCE of dysprosium and find very good agreement with experimental values for isothermal entropy ($ΔS_{iso}$) and adiabatic temperature ($ΔT_{ad}$) changes over a large temperature span and different applied magnetic field values. We examine the conditions for optimal values of both $ΔS_{iso}$ and $ΔT_{ad}$ that comply with a Clausius-Clapeyron analysis, which we use to propose a promising elastocaloric cooling cycle arising from the unusual dependence of the entropy on temperature and biaxial strain found in our third case study - the Mn$_3$GaN antiperovskite. We explain how both $ΔS_{iso}$ and $ΔT_{ad}$ can be kept large by exploiting the complex tensile strain-temperature magnetic phase diagram which we had earlier predicted for this material and also propose that hysteresis effects will be absent from half the caloric cycle. This rich and complex behavior stems from the frustrated nature of the interactions among the Mn local moments.

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