A new all-[Formula: see text]-metal full-Heusler alloy (Cd2MnPd) was designed based on density functional theory. Its crystal structure, band structure, density of states, magnetism, and the possibility of martensitic transformation were studied. The calculated total energy shows that the most stable cubic structure of this alloy is the L21 type at ferromagnetic (FM) state, and the equilibrium lattice constant is 6.57[Formula: see text]Å. The band structure and density of states show that it is a FM metal with a total magnetic moment of 3.97[Formula: see text][Formula: see text], mainly originating from the Mn element. The results of the martensitic transformation investigation show that the martensitic phase has minimum energy when the c/a ratio is 1.35, and the absolute value of the energy difference ([Formula: see text]) between the martensitic and the austenitic phases is 0.07[Formula: see text]eV. This indicates that there is a high possibility that a stable martensitic phase exists. Furthermore, [Formula: see text] can be tuned by uniform strain, and the absolute value of [Formula: see text] increases as the volume increases in the range of [Formula: see text] ([Formula: see text] is the optimal volume, namely, the cubic volume under its equilibrium lattice). In conclusion, Cd2MnPd may be a good candidate for ferromagnetic shape-memory alloys (FSMAs). We expect that our theoretical prediction can provide guidance for exploring valuable FSMAs experimentally.

中文翻译：

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新型全金属全赫斯勒形状记忆合金Cd2MnPd的第一性原理研究

一种新的全-[公式：见正文]-金属全赫斯勒合金（Cd2MnPd) 是基于密度泛函理论设计的。对其晶体结构、能带结构、态密度、磁性以及马氏体相变的可能性进行了研究。计算的总能量表明该合金最稳定的立方结构是 L21在铁磁（FM）状态下键入，平衡晶格常数为6.57[公式：见正文]Å。能带结构和态密度表明它是一种FM金属，总磁矩为3.97[公式：见正文][公式：见正文]，主要来源于Mn元素。马氏体相变研究结果表明，当c/a比为1.35时，马氏体相能量最小，马氏体相与奥氏体相能量差的绝对值（[公式：见正文]）为0.07[公式：见正文]eV。这表明存在稳定马氏体相的可能性很高。此外，[公式：见文本]可以通过均匀应变进行调整，并且[公式：见文本]的绝对值随着[公式：见文本]范围内体积的增加而增加（[公式：见正文]是最佳体积，即在其平衡晶格下的立方体积）。总之，镉2MnPd 可能是铁磁形状记忆合金 (FSMA) 的良好候选材料。我们希望我们的理论预测可以为实验探索有价值的 FSMA 提供指导。