论文标题
CRTE稳定和亚稳态结构中的各种磁性
Diverse magnetism in stable and metastable structures of CrTe
论文作者
论文摘要
在本文中，我们通过结合粒子群优化算法和第一原理计算来系统地研究CRTE的结构和磁性。考虑到电子相关效应，我们预测在环境压力下CRTE的基础结构为NIAS型（空间群P63/MMC）结构，与实验观察一致。此外，我们发现了两个额外的元稳定CMCA和R3M结构，它们在环境压力下具有负面形成焓和稳定的声子分散。 CMCA结构是一种分层的抗铁磁金属。单层的分裂能为0.464 J/m2，表明CRTE单层的合成可能。 R3M结构是铁磁半米。当施加压力时，CRTE的地下结构从p63/mmc到r3m，然后分别在34和42 GPA的压力下为FM3M结构。我们认为这些结果有助于激发实验研究在应用旋转技术中的CRTE化合物。
In this paper, we systematically investigated the structural and magnetic properties of CrTe by combining particle swarm optimization algorithm and first-principles calculations. With the electronic correlation effect considered, we predicted the ground-state structure of CrTe to be NiAs-type (space group P63/mmc) structure at ambient pressure, consistent with the experimental observation. Moreover, we found two extra meta-stable Cmca and R3m structure which have negative formation enthalpy and stable phonon dispersion at ambient pressure. The Cmca structure is a layered antiferromagnetic metal. The cleaved energy of a single layer is 0.464 J/m2, indicating the possible synthesis of CrTe monolayer. R3m structure is a ferromagnetic half-metal. When the pressure was applied, the ground-state structure of CrTe transitioned from P63/mmc to R3m, then to Fm3m structure at a pressure about 34 and 42 GPa, respectively. We thought these results help to motivate experimental studies the CrTe compounds in the application of spintronics.
