居里温度
自旋电子学
单层
材料科学
凝聚态物理
铁磁性
四方晶系
磁性
反铁磁性
自旋极化
纳米技术
结晶学
化学
晶体结构
物理
电子
量子力学
作者
Hongtong Sun,Chunhao Yin,Zihao Zhao,Jianing Gao,Xing Wang
出处
期刊:AIP Advances
[American Institute of Physics]
日期:2024-08-01
卷期号:14 (8)
摘要
Two-dimensional intrinsic magnetic materials with a high Curie temperature (TC) and 100% spin-polarization are highly desirable for creating spintronic devices. In this work, the electronic structure and intrinsic magnetism of XCrS4 (X = Ti, Zr) monolayers are predicted by using first-principles calculations. XCrS4 (X = Ti, Zr) monolayer materials exhibit excellent dynamical, thermal, and dynamically stable stability and small binding energy. The band structures show that XCrS4 (X = Ti, Zr) monolayers are intrinsic ferromagnetic (FM) half-metals with wide half-metallic gaps. Monte Carlo simulations based on the Heisenberg model are used to estimate the Curie temperature (TC) of the TiCrS4 (73 K) and ZrCrS4 (216 K) monolayers. The magnetic performances can be significantly modulated by strain; the TiCrS4 monolayer can undergo FM to antiferromagnetic phase transition under certain uniaxial and biaxial strains. The results indicate that the intrinsic half-metals with higher TC and controllable magnetic properties make XCrS4 (X = Ti, Zr) monolayers enrich the application of nanoscale spintronic devices.
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