CoOsCrSi相变、磁性及半金属性质的第一性原理计算

First-Principles Calculations on the Phase Transitions, Magnetism and Half-Metallic Properties of CoOsCrSi

摘要: 铁磁形状记忆合金可在磁场驱动下变形，具有多种物理特性，在许多技术领域都有应用前景。在此，我们报道了新型四元Heusler合金CoOsCrSi的相变特性与半金属行为。结果表明，CoOsCrSi合金在立方相下表现出显著的半金属特性。并且该体系具有较大的能量差值以及显著的四方畸变1.27，预示着马氏体相变的可能性。CoOsCrSi的居里温度分别达到808.83 K，远超过室温，表明其有望成为性能优异的新型功能材料。本文为拓展了Heusler合金体系的功能特性，以及开发兼具多重物性的新型功能材料提供了理论设计依据。

Abstract: Ferromagnetic shape memory alloys can deform under the drive of a magnetic field and possess multiple physical properties, showing application prospects in many technological fields. Herein, we report the phase transition characteristics and half-metallic behavior of the novel quaternary Heusler alloy CoOsCrSi. The results show that the CoOsCrSi alloy exhibits remarkable half-metallic properties in the cubic phase. Moreover, this system has a large energy difference and a significant tetragonal distortion of 1.27, indicating the possibility of a martensitic phase transition. The Curie temperature of CoOsCrSi reaches 808.83 K respectively, which is far higher than room temperature, suggesting that it is expected to become a new functional material with excellent performance. This paper provides a theoretical design basis for expanding the functional characteristics of the Heusler alloy system and developing new functional materials with multiple physical properties.