论文标题
巨型磁电效应是由一阶磁结构过渡驱动的Ni-Mn-SB Heusler化合物：\ textit {ab intio}和Monte Carlo计算的预测
Giant magnetocaloric effect driven by first-order magneto-structural transition in cosubstituted Ni-Mn-Sb Heusler compounds: predictions from \textit{Ab initio} and Monte Carlo calculations
论文作者
论文摘要
使用密度功能理论和热力学模型[物理综述B 86，134418（2012）]，在本文中，我们提供了一种方法，以系统地筛选给定的赫斯勒家族的化合物，以预测可以产生由一阶磁结构过渡驱动的巨型磁平衡效应的方法。我们将此方法应用于两个Heusler系列Ni $ _ {2-x} $ fe $ _ {x} $ mn $ _ {1+z-y} $ cu $ _ {y} ni $ _ {2-x} $ co $ _ {x} $ mn $ _ {1+z-y} $ cu $ _ {y} $ sb $ _ {1-z} $，由NI和MN和MN站点获得。我们预测四种具有实现目标特性的潜力的新化合物。我们对热力学参数的计算（与磁联性应用相关，表明预测的共蛋白化合物中的参数的改进与磁含量替代化合物在Ni位点获得的化合物相比，在Ni位点得出的化合物与磁含量的磁含量相比，具有四次的参数可以大约四次。这项工作建立了一项协议，以选择可以表现出巨大的磁性效果的新化合物，并将其作为一种更灵活的可调性来实现结果的途径，比现有的途径更好。
Using Density Functional Theory and a thermodynamic model [Physical Review B 86, 134418 (2012)], in this paper, we provide an approach to systematically screen compounds of a given Heusler family to predict ones that can yield giant magnetocaloric effect driven by a first-order magneto-structural transition. We apply this approach to two Heusler series Ni$_{2-x}$Fe$_{x}$Mn$_{1+z-y}$Cu$_{y}$Sb$_{1-z}$ and Ni$_{2-x}$Co$_{x}$Mn$_{1+z-y}$Cu$_{y}$Sb$_{1-z}$, obtained by cosubstitution at Ni and Mn sites. We predict four new compounds with potentials to achieve the target properties. Our computations of the thermodynamic parameters, relevant for magnetocaloric applications, show that the improvement in the parameters in the predicted cosubstituted compounds can be as large as four times in comparison to the off-stoichiometric Ni-Mn-Sb and a compound derived by single substitution at the Ni site, where magnetocaloric effects have been observed experimentally. This work establishes a protocol to select new compounds that can exhibit large magnetocaloric effects and demonstrate cosubstitution as a route for more flexible tuneability to achieve outcomes, better than the existing ones.
